3-[1-(2-fluorophenyl)ethylamino]butanenitrile

C12H15FN2 — CID 61361823

IUPAC3-[1-(2-fluorophenyl)ethylamino]butanenitrile
SMILESCC(CC#N)NC(C)c1ccccc1F
InChIInChI=1S/C12H15FN2/c1-9(7-8-14)15-10(2)11-5-3-4-6-12(11)13/h3-6,9-10,15H,7H2,1-2H3
InChIKeyAAEFWSMEHOMWSO-UHFFFAOYSA-N
MW206.26 g/mol
LogP2.78
Rot. Bonds4

About 3-[1-(2-fluorophenyl)ethylamino]butanenitrile

3-[1-(2-fluorophenyl)ethylamino]butanenitrile (PubChem CID 61361823) has the molecular formula C12H15FN2 and a molecular weight of 206.26 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)ethylamino]butanenitrile.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)ethylamino]butanenitrile
PubChem CID61361823
Molecular FormulaC12H15FN2
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name3-[1-(2-fluorophenyl)ethylamino]butanenitrile
SMILESCC(CC#N)NC(C)c1ccccc1F
InChIInChI=1S/C12H15FN2/c1-9(7-8-14)15-10(2)11-5-3-4-6-12(11)13/h3-6,9-10,15H,7H2,1-2H3
InChIKeyAAEFWSMEHOMWSO-UHFFFAOYSA-N
XLogP2.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[1-(2-fluorophenyl)ethylamino]butanenitrile 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-[[(1R)-1-(2-fluorophenyl)ethyl]amino]propanenitrile
CID 28728329
5-[[(1R)-1-(2-fluorophenyl)ethyl]amino]pentanenitrile
CID 81380757
3-(2-fluorophenyl)-3-(methylamino)propanenitrile
CID 116955204
3-N-[1-(2-fluorophenyl)ethyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 54963562
4-(2-fluorophenyl)-4-hydroxy-3-methylbutanenitrile
CID 82111982
1-(4-chlorophenyl)-N-[1-(2-fluorophenyl)ethyl]propan-2-amine
CID 43677712
N-[1-(2-fluorophenyl)ethyl]-1-(2-methylphenyl)propan-2-amine
CID 60943739
(1S)-N-[1-(2-fluorophenyl)ethyl]-1-(2-methylphenyl)ethanamine
CID 81375681
N-[1-(2,6-difluorophenyl)ethyl]-1-(2-fluorophenyl)ethanamine
CID 60923909
N-[1-(2-fluorophenyl)ethyl]-2-methylpentan-3-amine
CID 60928177
(1R)-N-[1-(2-bromophenyl)ethyl]-1-(2-fluorophenyl)ethanamine
CID 81379784
(3R)-3-amino-3-(2-fluorophenyl)propanenitrile;hydrochloride
CID 171260293

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)ethylamino]butanenitrile?
The IUPAC name of 3-[1-(2-fluorophenyl)ethylamino]butanenitrile (CID 61361823) is 3-[1-(2-fluorophenyl)ethylamino]butanenitrile.
What is the SMILES notation for 3-[1-(2-fluorophenyl)ethylamino]butanenitrile?
The canonical SMILES for 3-[1-(2-fluorophenyl)ethylamino]butanenitrile is CC(CC#N)NC(C)c1ccccc1F.
What is the InChIKey of 3-[1-(2-fluorophenyl)ethylamino]butanenitrile?
The InChIKey is AAEFWSMEHOMWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2/c1-9(7-8-14)15-10(2)11-5-3-4-6-12(11)13/h3-6,9-10,15H,7H2,1-2H3.
What are the key properties of 3-[1-(2-fluorophenyl)ethylamino]butanenitrile?
3-[1-(2-fluorophenyl)ethylamino]butanenitrile has a molecular weight of 206.26 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenyl)ethylamino]butanenitrile is sourced from PubChem (CID 61361823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).