2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile

C13H15F2N3 — CID 54889244

IUPAC2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile
SMILESN#CC(c1ccc(F)c(F)c1)N1CCCNCC1
InChIInChI=1S/C13H15F2N3/c14-11-3-2-10(8-12(11)15)13(9-16)18-6-1-4-17-5-7-18/h2-3,8,13,17H,1,4-7H2
InChIKeyFQVFOHAMKMCTII-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.82
Rot. Bonds2

About 2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile

2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile (PubChem CID 54889244) has the molecular formula C13H15F2N3 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile
PubChem CID54889244
Molecular FormulaC13H15F2N3
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile
SMILESN#CC(c1ccc(F)c(F)c1)N1CCCNCC1
InChIInChI=1S/C13H15F2N3/c14-11-3-2-10(8-12(11)15)13(9-16)18-6-1-4-17-5-7-18/h2-3,8,13,17H,1,4-7H2
InChIKeyFQVFOHAMKMCTII-UHFFFAOYSA-N
XLogP1.82
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)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-(1,4-diazepan-1-yl)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 63077486
2-(4-bromo-3-fluorophenyl)-2-piperazin-1-ylacetonitrile
CID 81436966
2-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 54889179
2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 61005026
2-(4-cyclopropylphenyl)-2-(1,4-diazepan-1-yl)acetonitrile
CID 79984500
2-(3,4-difluorophenyl)-2-(4-methylpiperidin-1-yl)acetonitrile
CID 84756934
2-(1,4-diazepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile
CID 113457123
2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile
CID 63648803
1-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]piperazine
CID 95471659
1-[(S)-cyclopentyl-(3,4-difluorophenyl)methyl]piperazine
CID 95483787
1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine
CID 95454803
1-[(1S)-1-(3,4-difluorophenyl)propyl]piperazine;dihydrochloride
CID 171280439

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile?
The IUPAC name of 2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile (CID 54889244) is 2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile is N#CC(c1ccc(F)c(F)c1)N1CCCNCC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile?
The InChIKey is FQVFOHAMKMCTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3/c14-11-3-2-10(8-12(11)15)13(9-16)18-6-1-4-17-5-7-18/h2-3,8,13,17H,1,4-7H2.
What are the key properties of 2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile?
2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile has a molecular weight of 251.28 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-2-(3,4-difluorophenyl)acetonitrile is sourced from PubChem (CID 54889244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).