2-(3-bromo-4-chlorophenyl)azepane

C12H15BrClN — CID 107998182

IUPAC2-(3-bromo-4-chlorophenyl)azepane
SMILESClc1ccc(C2CCCCCN2)cc1Br
InChIInChI=1S/C12H15BrClN/c13-10-8-9(5-6-11(10)14)12-4-2-1-3-7-15-12/h5-6,8,12,15H,1-4,7H2
InChIKeyNMJIOEJBVSOZFZ-UHFFFAOYSA-N
MW288.62 g/mol
LogP4.31
Rot. Bonds1

About 2-(3-bromo-4-chlorophenyl)azepane

2-(3-bromo-4-chlorophenyl)azepane (PubChem CID 107998182) has the molecular formula C12H15BrClN and a molecular weight of 288.62 g/mol. Its IUPAC name is 2-(3-bromo-4-chlorophenyl)azepane.

Molecular Properties

Compound Name2-(3-bromo-4-chlorophenyl)azepane
PubChem CID107998182
Molecular FormulaC12H15BrClN
Molecular Weight288.62 g/mol
Exact Mass287.01
IUPAC Name2-(3-bromo-4-chlorophenyl)azepane
SMILESClc1ccc(C2CCCCCN2)cc1Br
InChIInChI=1S/C12H15BrClN/c13-10-8-9(5-6-11(10)14)12-4-2-1-3-7-15-12/h5-6,8,12,15H,1-4,7H2
InChIKeyNMJIOEJBVSOZFZ-UHFFFAOYSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.62
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-bromo-4-chlorophenyl)pyrrolidine
CID 53403563
(2S)-2-(3-bromo-4-chlorophenyl)pyrrolidine;hydrochloride
CID 171196289
2-(3-bromo-4-cyclohexylphenyl)pyrrolidine
CID 117493208
2-bromo-5-[(2R)-piperidin-2-yl]phenol
CID 130699877
2-chloro-4-[(2R)-piperidin-2-yl]aniline
CID 130690862
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]piperidine
CID 171195520
2-chloro-N,N-dimethyl-5-piperidin-2-ylaniline;dihydrochloride
CID 155976846
(2S)-2-(4-bromophenyl)piperidine
CID 7022866
2-bromo-4-[(2R)-pyrrolidin-2-yl]phenol
CID 66519672
(2S)-2-(4-chloro-3-methylphenyl)pyrrolidine
CID 55253037
(3S)-3-(3-bromo-4-chlorophenyl)morpholine
CID 130748628
2-(3-chloro-4-cyclohexylphenyl)pyrrolidine
CID 117414258

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-chlorophenyl)azepane?
The IUPAC name of 2-(3-bromo-4-chlorophenyl)azepane (CID 107998182) is 2-(3-bromo-4-chlorophenyl)azepane.
What is the SMILES notation for 2-(3-bromo-4-chlorophenyl)azepane?
The canonical SMILES for 2-(3-bromo-4-chlorophenyl)azepane is Clc1ccc(C2CCCCCN2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-chlorophenyl)azepane?
The InChIKey is NMJIOEJBVSOZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN/c13-10-8-9(5-6-11(10)14)12-4-2-1-3-7-15-12/h5-6,8,12,15H,1-4,7H2.
What are the key properties of 2-(3-bromo-4-chlorophenyl)azepane?
2-(3-bromo-4-chlorophenyl)azepane has a molecular weight of 288.62 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-chlorophenyl)azepane is sourced from PubChem (CID 107998182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).