2-(2-amino-6-fluorophenyl)propanenitrile

C9H9FN2 — CID 130135319

IUPAC2-(2-amino-6-fluorophenyl)propanenitrile
SMILESCC(C#N)c1c(N)cccc1F
InChIInChI=1S/C9H9FN2/c1-6(5-11)9-7(10)3-2-4-8(9)12/h2-4,6H,12H2,1H3
InChIKeyNAQDJLWKWARTFP-UHFFFAOYSA-N
MW164.18 g/mol
LogP2.03
Rot. Bonds1

About 2-(2-amino-6-fluorophenyl)propanenitrile

2-(2-amino-6-fluorophenyl)propanenitrile (PubChem CID 130135319) has the molecular formula C9H9FN2 and a molecular weight of 164.18 g/mol. Its IUPAC name is 2-(2-amino-6-fluorophenyl)propanenitrile.

Molecular Properties

Compound Name2-(2-amino-6-fluorophenyl)propanenitrile
PubChem CID130135319
Molecular FormulaC9H9FN2
Molecular Weight164.18 g/mol
Exact Mass164.07
IUPAC Name2-(2-amino-6-fluorophenyl)propanenitrile
SMILESCC(C#N)c1c(N)cccc1F
InChIInChI=1S/C9H9FN2/c1-6(5-11)9-7(10)3-2-4-8(9)12/h2-4,6H,12H2,1H3
InChIKeyNAQDJLWKWARTFP-UHFFFAOYSA-N
XLogP2.03
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.18
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-(2-amino-6-fluorophenyl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-2-[(1R)-1-(methylamino)ethyl]aniline
CID 130738450
2-(2,3-diaminophenyl)propanenitrile
CID 23459353
2-(2-aminophenyl)propanenitrile
CID 20509311
2-[(1S)-1-amino-2,2-dimethylpropyl]-3-fluoroaniline
CID 130715208
2-[(1S)-1-aminopropyl]-3-fluoroaniline
CID 55295307
2-(3-fluoro-2-hydroxyphenyl)propanenitrile
CID 130135005
1-amino-1-(2-amino-6-fluorophenyl)propan-2-one
CID 55293837
(1S)-1-(2-amino-6-fluorophenyl)ethane-1,2-diamine
CID 66516155
(2R)-2-amino-2-(2-chloro-6-fluorophenyl)acetonitrile
CID 28700571
2-butan-2-yl-1,3-difluorobenzene
CID 56605716
2-(1-cyanoethyl)-6-fluorobenzoic acid
CID 130135096
1-(2,6-difluorophenyl)ethanol
CID 5012075

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-fluorophenyl)propanenitrile?
The IUPAC name of 2-(2-amino-6-fluorophenyl)propanenitrile (CID 130135319) is 2-(2-amino-6-fluorophenyl)propanenitrile.
What is the SMILES notation for 2-(2-amino-6-fluorophenyl)propanenitrile?
The canonical SMILES for 2-(2-amino-6-fluorophenyl)propanenitrile is CC(C#N)c1c(N)cccc1F.
What is the InChIKey of 2-(2-amino-6-fluorophenyl)propanenitrile?
The InChIKey is NAQDJLWKWARTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2/c1-6(5-11)9-7(10)3-2-4-8(9)12/h2-4,6H,12H2,1H3.
What are the key properties of 2-(2-amino-6-fluorophenyl)propanenitrile?
2-(2-amino-6-fluorophenyl)propanenitrile has a molecular weight of 164.18 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-fluorophenyl)propanenitrile is sourced from PubChem (CID 130135319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).