1-(2-bromophenyl)-4-(difluoromethyl)azepan-4-amine

C13H17BrF2N2 — CID 115055745

IUPAC1-(2-bromophenyl)-4-(difluoromethyl)azepan-4-amine
SMILESNC1(C(F)F)CCCN(c2ccccc2Br)CC1
InChIInChI=1S/C13H17BrF2N2/c14-10-4-1-2-5-11(10)18-8-3-6-13(17,7-9-18)12(15)16/h1-2,4-5,12H,3,6-9,17H2
InChIKeyCYSSFOYHEYDOCN-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.40
Rot. Bonds2

About 1-(2-bromophenyl)-4-(difluoromethyl)azepan-4-amine

1-(2-bromophenyl)-4-(difluoromethyl)azepan-4-amine (PubChem CID 115055745) has the molecular formula C13H17BrF2N2 and a molecular weight of 319.19 g/mol. Its IUPAC name is 1-(2-bromophenyl)-4-(difluoromethyl)azepan-4-amine.

Molecular Properties

Compound Name1-(2-bromophenyl)-4-(difluoromethyl)azepan-4-amine
PubChem CID115055745
Molecular FormulaC13H17BrF2N2
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name1-(2-bromophenyl)-4-(difluoromethyl)azepan-4-amine
SMILESNC1(C(F)F)CCCN(c2ccccc2Br)CC1
InChIInChI=1S/C13H17BrF2N2/c14-10-4-1-2-5-11(10)18-8-3-6-13(17,7-9-18)12(15)16/h1-2,4-5,12H,3,6-9,17H2
InChIKeyCYSSFOYHEYDOCN-UHFFFAOYSA-N
XLogP3.40
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2-bromophenyl)-4-(difluoromethyl)azepan-4-amine 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 1-(2-bromophenyl)-4-(difluoromethyl)azepan-4-amine?
The IUPAC name of 1-(2-bromophenyl)-4-(difluoromethyl)azepan-4-amine (CID 115055745) is 1-(2-bromophenyl)-4-(difluoromethyl)azepan-4-amine.
What is the SMILES notation for 1-(2-bromophenyl)-4-(difluoromethyl)azepan-4-amine?
The canonical SMILES for 1-(2-bromophenyl)-4-(difluoromethyl)azepan-4-amine is NC1(C(F)F)CCCN(c2ccccc2Br)CC1.
What is the InChIKey of 1-(2-bromophenyl)-4-(difluoromethyl)azepan-4-amine?
The InChIKey is CYSSFOYHEYDOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2N2/c14-10-4-1-2-5-11(10)18-8-3-6-13(17,7-9-18)12(15)16/h1-2,4-5,12H,3,6-9,17H2.
What are the key properties of 1-(2-bromophenyl)-4-(difluoromethyl)azepan-4-amine?
1-(2-bromophenyl)-4-(difluoromethyl)azepan-4-amine has a molecular weight of 319.19 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-4-(difluoromethyl)azepan-4-amine is sourced from PubChem (CID 115055745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).