Difluoropine

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C23H25F2NO3
Molecular Weight	401.4463
Optical Activity	( + )
Defined Stereocenters	4 / 4
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

COC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1OC(C3=CC=C(F)C=C3)C4=CC=C(F)C=C4)N2C

InChI

InChIKey=XSYGBVSQKPLETJ-ANULTFPQSA-N

InChI=1S/C23H25F2NO3/c1-26-18-11-12-19(26)21(23(27)28-2)20(13-18)29-22(14-3-7-16(24)8-4-14)15-5-9-17(25)10-6-15/h3-10,18-22H,11-13H2,1-2H3/t18-,19+,20+,21+/m1/s1

HIDE SMILES / InChI

Molecular Formula	C23H25F2NO3
Molecular Weight	401.4463
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	4 / 4
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 22:30:28 GMT 2025` Edited by `admin` on `Mon Mar 31 22:30:28 GMT 2025`
Record UNII	NA9FDN6R4M
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Difluoropine

Common Name

English

8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-[bis(4-fluorophenyl)methoxy]-8-methyl-, methyl ester, (1S,2S,3S,5R)-

Preferred Name

English

8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-[bis(4-fluorophenyl)methoxy]-8-methyl-, methyl ester, [1S-(2-exo,3-endo)]-

Systematic Name

English

Methyl (1S,2S,3S,5R)-3-[bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID20935527