(3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile

C9H8F2N2 — CID 130722844

IUPAC(3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile
SMILESN#CC[C@H](N)c1ccc(F)c(F)c1
InChIInChI=1S/C9H8F2N2/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5,9H,3,13H2/t9-/m0/s1
InChIKeyXFSPNMIPXSSKHI-VIFPVBQESA-N
MW182.17 g/mol
LogP1.88
Rot. Bonds2

About (3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile

(3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile (PubChem CID 130722844) has the molecular formula C9H8F2N2 and a molecular weight of 182.17 g/mol. Its IUPAC name is (3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile
PubChem CID130722844
Molecular FormulaC9H8F2N2
Molecular Weight182.17 g/mol
Exact Mass182.07
IUPAC Name(3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile
SMILESN#CC[C@H](N)c1ccc(F)c(F)c1
InChIInChI=1S/C9H8F2N2/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5,9H,3,13H2/t9-/m0/s1
InChIKeyXFSPNMIPXSSKHI-VIFPVBQESA-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-(4-bromo-3-fluorophenyl)propanenitrile
CID 131054714
(3R)-3-amino-3-(3-fluoro-4-iodophenyl)propanenitrile
CID 130655907
(3R)-3-amino-3-(4-fluoro-3-methylphenyl)propanenitrile
CID 55277483
(3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride
CID 171259873
(3R)-3-amino-3-(3-fluoro-4-methylphenyl)propanenitrile;hydrochloride
CID 171260420
3-amino-3-(4-fluoro-3-methoxyphenyl)propanenitrile
CID 55297807
(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile
CID 131558946
(3R)-3-amino-3-(4-chloro-3,5-difluorophenyl)propanenitrile
CID 130634209
2-amino-2-(3,4-difluorophenyl)ethanol
CID 22048878
3-amino-3-(2-fluoro-4-pyridinyl)propanenitrile
CID 55293179
3-amino-3-(4-amino-3-chlorophenyl)propanenitrile
CID 55268479
3-amino-3-[3-(difluoromethyl)phenyl]propanenitrile
CID 55269014

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile (CID 130722844) is (3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile is N#CC[C@H](N)c1ccc(F)c(F)c1.
What is the InChIKey of (3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile?
The InChIKey is XFSPNMIPXSSKHI-VIFPVBQESA-N. The full InChI is InChI=1S/C9H8F2N2/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5,9H,3,13H2/t9-/m0/s1.
What are the key properties of (3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile?
(3S)-3-amino-3-(3,4-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-(3,4-difluorophenyl)propanenitrile is sourced from PubChem (CID 130722844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).