2-(3,4-difluorophenyl)-2-propylazepane

C15H21F2N — CID 79117432

IUPAC2-(3,4-difluorophenyl)-2-propylazepane
SMILESCCCC1(c2ccc(F)c(F)c2)CCCCCN1
InChIInChI=1S/C15H21F2N/c1-2-8-15(9-4-3-5-10-18-15)12-6-7-13(16)14(17)11-12/h6-7,11,18H,2-5,8-10H2,1H3
InChIKeyVPOKGMGMGOHUSD-UHFFFAOYSA-N
MW253.34 g/mol
LogP4.12
Rot. Bonds3

About 2-(3,4-difluorophenyl)-2-propylazepane

2-(3,4-difluorophenyl)-2-propylazepane (PubChem CID 79117432) has the molecular formula C15H21F2N and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-2-propylazepane.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-2-propylazepane
PubChem CID79117432
Molecular FormulaC15H21F2N
Molecular Weight253.34 g/mol
Exact Mass253.16
IUPAC Name2-(3,4-difluorophenyl)-2-propylazepane
SMILESCCCC1(c2ccc(F)c(F)c2)CCCCCN1
InChIInChI=1S/C15H21F2N/c1-2-8-15(9-4-3-5-10-18-15)12-6-7-13(16)14(17)11-12/h6-7,11,18H,2-5,8-10H2,1H3
InChIKeyVPOKGMGMGOHUSD-UHFFFAOYSA-N
XLogP4.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-(3,4-difluorophenyl)-2-propylazepane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-2-propylazepane?
The IUPAC name of 2-(3,4-difluorophenyl)-2-propylazepane (CID 79117432) is 2-(3,4-difluorophenyl)-2-propylazepane.
What is the SMILES notation for 2-(3,4-difluorophenyl)-2-propylazepane?
The canonical SMILES for 2-(3,4-difluorophenyl)-2-propylazepane is CCCC1(c2ccc(F)c(F)c2)CCCCCN1.
What is the InChIKey of 2-(3,4-difluorophenyl)-2-propylazepane?
The InChIKey is VPOKGMGMGOHUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N/c1-2-8-15(9-4-3-5-10-18-15)12-6-7-13(16)14(17)11-12/h6-7,11,18H,2-5,8-10H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-2-propylazepane?
2-(3,4-difluorophenyl)-2-propylazepane has a molecular weight of 253.34 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-2-propylazepane is sourced from PubChem (CID 79117432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).