2-(3-bromo-2-fluorophenyl)azepane

C12H15BrFN — CID 106646528

IUPAC2-(3-bromo-2-fluorophenyl)azepane
SMILESFc1c(Br)cccc1C1CCCCCN1
InChIInChI=1S/C12H15BrFN/c13-10-6-4-5-9(12(10)14)11-7-2-1-3-8-15-11/h4-6,11,15H,1-3,7-8H2
InChIKeyMIKNQXUYKDJRCB-UHFFFAOYSA-N
MW272.16 g/mol
LogP3.79
Rot. Bonds1

About 2-(3-bromo-2-fluorophenyl)azepane

2-(3-bromo-2-fluorophenyl)azepane (PubChem CID 106646528) has the molecular formula C12H15BrFN and a molecular weight of 272.16 g/mol. Its IUPAC name is 2-(3-bromo-2-fluorophenyl)azepane.

Molecular Properties

Compound Name2-(3-bromo-2-fluorophenyl)azepane
PubChem CID106646528
Molecular FormulaC12H15BrFN
Molecular Weight272.16 g/mol
Exact Mass271.04
IUPAC Name2-(3-bromo-2-fluorophenyl)azepane
SMILESFc1c(Br)cccc1C1CCCCCN1
InChIInChI=1S/C12H15BrFN/c13-10-6-4-5-9(12(10)14)11-7-2-1-3-8-15-11/h4-6,11,15H,1-3,7-8H2
InChIKeyMIKNQXUYKDJRCB-UHFFFAOYSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-(3-bromo-2-fluorophenyl)piperidine;hydrochloride
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2-(2-bromo-3-fluorophenyl)piperidine
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(2S)-2-(2,3-dibromophenyl)pyrrolidine
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2-(2-bromo-3,4-difluorophenyl)piperidine
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(2S)-2-[2-fluoro-3-(trifluoromethyl)phenyl]piperidine;hydrochloride
CID 171195018
2-(2,3-difluoro-4-methylphenyl)piperidine
CID 84678474
2-bromo-6-[(2S)-pyrrolidin-2-yl]phenol
CID 66519675
3-bromo-2-fluoro-6-[(2R)-pyrrolidin-2-yl]phenol
CID 131052061
2-(2,4-dibromophenyl)azepane
CID 107938538
3-(3-bromo-2-fluorophenyl)morpholine
CID 83439764
3-[(2S)-piperidin-2-yl]benzene-1,2-diamine
CID 55296112

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-fluorophenyl)azepane?
The IUPAC name of 2-(3-bromo-2-fluorophenyl)azepane (CID 106646528) is 2-(3-bromo-2-fluorophenyl)azepane.
What is the SMILES notation for 2-(3-bromo-2-fluorophenyl)azepane?
The canonical SMILES for 2-(3-bromo-2-fluorophenyl)azepane is Fc1c(Br)cccc1C1CCCCCN1.
What is the InChIKey of 2-(3-bromo-2-fluorophenyl)azepane?
The InChIKey is MIKNQXUYKDJRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN/c13-10-6-4-5-9(12(10)14)11-7-2-1-3-8-15-11/h4-6,11,15H,1-3,7-8H2.
What are the key properties of 2-(3-bromo-2-fluorophenyl)azepane?
2-(3-bromo-2-fluorophenyl)azepane has a molecular weight of 272.16 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-fluorophenyl)azepane is sourced from PubChem (CID 106646528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).