(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile

C9H8FN3O2 — CID 131558946

IUPAC(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile
SMILESN#CC[C@H](N)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8FN3O2/c10-7-2-1-6(8(12)3-4-11)5-9(7)13(14)15/h1-2,5,8H,3,12H2/t8-/m0/s1
InChIKeyBDWWVEQLANTNTD-QMMMGPOBSA-N
MW209.18 g/mol
LogP1.65
Rot. Bonds3

About (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile

(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile (PubChem CID 131558946) has the molecular formula C9H8FN3O2 and a molecular weight of 209.18 g/mol. Its IUPAC name is (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile
PubChem CID131558946
Molecular FormulaC9H8FN3O2
Molecular Weight209.18 g/mol
Exact Mass209.06
IUPAC Name(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile
SMILESN#CC[C@H](N)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8FN3O2/c10-7-2-1-6(8(12)3-4-11)5-9(7)13(14)15/h1-2,5,8H,3,12H2/t8-/m0/s1
InChIKeyBDWWVEQLANTNTD-QMMMGPOBSA-N
XLogP1.65
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-nitrophenyl)propan-1-amine
CID 55272353
(2R)-2-amino-2-(4-fluoro-3-nitrophenyl)ethanol;hydrochloride
CID 171226598
(1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine
CID 171206979
(3S)-3-amino-3-(3,4-difluorophenyl)propanenitrile
CID 130722844
3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid
CID 52950301
3-amino-3-(4-fluoro-3-nitrophenyl)propanamide
CID 170875972
2-(4-fluoro-3-nitrophenyl)butanenitrile
CID 130303070
1-(4-fluoro-3-nitrophenyl)ethanamine
CID 55283100
(3R)-3-amino-3-(4-fluoro-3-methylphenyl)propanenitrile
CID 55277483
(1S)-2,2,2-trifluoro-1-(4-fluoro-3-nitrophenyl)ethanamine
CID 66511172
(1S)-1-(4-fluoro-3-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 131625230
(3S)-3-amino-3-(3-bromo-4-fluorophenyl)propanenitrile;hydrochloride
CID 171259873

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile?
The IUPAC name of (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile (CID 131558946) is (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile.
What is the SMILES notation for (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile?
The canonical SMILES for (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile is N#CC[C@H](N)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile?
The InChIKey is BDWWVEQLANTNTD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H8FN3O2/c10-7-2-1-6(8(12)3-4-11)5-9(7)13(14)15/h1-2,5,8H,3,12H2/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile?
(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile has a molecular weight of 209.18 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile is sourced from PubChem (CID 131558946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).