(3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile

C9H8F2N2 — CID 130649067

IUPAC(3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile
SMILESN#CC[C@H](N)c1cccc(F)c1F
InChIInChI=1S/C9H8F2N2/c10-7-3-1-2-6(9(7)11)8(13)4-5-12/h1-3,8H,4,13H2/t8-/m0/s1
InChIKeyVZEGPCGPFJKKPG-QMMMGPOBSA-N
MW182.17 g/mol
LogP1.88
Rot. Bonds2

About (3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile

(3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile (PubChem CID 130649067) has the molecular formula C9H8F2N2 and a molecular weight of 182.17 g/mol. Its IUPAC name is (3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile
PubChem CID130649067
Molecular FormulaC9H8F2N2
Molecular Weight182.17 g/mol
Exact Mass182.07
IUPAC Name(3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile
SMILESN#CC[C@H](N)c1cccc(F)c1F
InChIInChI=1S/C9H8F2N2/c10-7-3-1-2-6(9(7)11)8(13)4-5-12/h1-3,8H,4,13H2/t8-/m0/s1
InChIKeyVZEGPCGPFJKKPG-QMMMGPOBSA-N
XLogP1.88
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-amino-3-(2-fluorophenyl)propanenitrile;hydrochloride
CID 171260293
(1R)-1-(2,3-difluorophenyl)-2-fluoroethanamine
CID 130740137
(3S)-3-amino-3-(2,6-difluorophenyl)propanenitrile;hydrochloride
CID 171259948
(1S)-1-(2,3-difluorophenyl)propane-1,3-diamine
CID 130986814
(2S)-2-amino-2-(2,3-difluorophenyl)ethanol;hydrochloride
CID 171204156
(1S)-1-(2,3-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313008
(1R)-1-(2,3-difluorophenyl)butane-1,4-diamine
CID 171204126
(3S)-3-amino-3-(2,3-difluorophenyl)propan-1-ol;hydrochloride
CID 171223730
(1S)-2-cyclopropyl-1-(2,3-difluorophenyl)ethanamine
CID 131113466
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanenitrile
CID 130969387
4-amino-4-(2,3-difluorophenyl)butan-1-ol
CID 170171841
3-[(1S)-1-amino-2-cyanoethyl]-2-methylbenzonitrile
CID 130969797

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile (CID 130649067) is (3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile is N#CC[C@H](N)c1cccc(F)c1F.
What is the InChIKey of (3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile?
The InChIKey is VZEGPCGPFJKKPG-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H8F2N2/c10-7-3-1-2-6(9(7)11)8(13)4-5-12/h1-3,8H,4,13H2/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile?
(3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile has a molecular weight of 182.17 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2,3-difluorophenyl)propanenitrile is sourced from PubChem (CID 130649067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).