2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile

C15H19FN2 — CID 63648803

IUPAC2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)N2CCCCCC2)cc1F
InChIInChI=1S/C15H19FN2/c1-12-6-7-13(10-14(12)16)15(11-17)18-8-4-2-3-5-9-18/h6-7,10,15H,2-5,8-9H2,1H3
InChIKeyOTBICIHBNHUJDF-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.57
Rot. Bonds2

About 2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile

2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile (PubChem CID 63648803) has the molecular formula C15H19FN2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile
PubChem CID63648803
Molecular FormulaC15H19FN2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)N2CCCCCC2)cc1F
InChIInChI=1S/C15H19FN2/c1-12-6-7-13(10-14(12)16)15(11-17)18-8-4-2-3-5-9-18/h6-7,10,15H,2-5,8-9H2,1H3
InChIKeyOTBICIHBNHUJDF-UHFFFAOYSA-N
XLogP3.57
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile 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

2-(4-hydroxy-3,5-dimethylphenyl)-2-piperidin-1-ylacetonitrile
CID 43802879
2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile
CID 54889244
2-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)acetonitrile
CID 84756934
2-(azepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile
CID 104823105
2-naphthalen-2-yl-2-pyrrolidin-1-ylacetonitrile
CID 43802813
2-(3-bromo-4-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 61036586
2-piperidin-1-yl-2-(2,4,5-trifluorophenyl)acetonitrile
CID 114058088
(2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile
CID 9179426
1-(3-fluoro-4-methylphenyl)-2-methyl-2-piperidin-1-ylpropan-1-amine
CID 107128890
2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile
CID 81436966
2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 3161849
2-piperidin-1-yl-2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile
CID 43802881

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile?
The IUPAC name of 2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile (CID 63648803) is 2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile?
The canonical SMILES for 2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile is Cc1ccc(C(C#N)N2CCCCCC2)cc1F.
What is the InChIKey of 2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile?
The InChIKey is OTBICIHBNHUJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2/c1-12-6-7-13(10-14(12)16)15(11-17)18-8-4-2-3-5-9-18/h6-7,10,15H,2-5,8-9H2,1H3.
What are the key properties of 2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile?
2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile has a molecular weight of 246.33 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile is sourced from PubChem (CID 63648803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).