4-[(3-bromo-4-fluorophenyl)methyl]azepane

C13H17BrFN — CID 83262334

IUPAC4-[(3-bromo-4-fluorophenyl)methyl]azepane
SMILESFc1ccc(CC2CCCNCC2)cc1Br
InChIInChI=1S/C13H17BrFN/c14-12-9-11(3-4-13(12)15)8-10-2-1-6-16-7-5-10/h3-4,9-10,16H,1-2,5-8H2
InChIKeySBEQSXAJFIABJV-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.52
Rot. Bonds2

About 4-[(3-bromo-4-fluorophenyl)methyl]azepane

4-[(3-bromo-4-fluorophenyl)methyl]azepane (PubChem CID 83262334) has the molecular formula C13H17BrFN and a molecular weight of 286.19 g/mol. Its IUPAC name is 4-[(3-bromo-4-fluorophenyl)methyl]azepane.

Molecular Properties

Compound Name4-[(3-bromo-4-fluorophenyl)methyl]azepane
PubChem CID83262334
Molecular FormulaC13H17BrFN
Molecular Weight286.19 g/mol
Exact Mass285.05
IUPAC Name4-[(3-bromo-4-fluorophenyl)methyl]azepane
SMILESFc1ccc(CC2CCCNCC2)cc1Br
InChIInChI=1S/C13H17BrFN/c14-12-9-11(3-4-13(12)15)8-10-2-1-6-16-7-5-10/h3-4,9-10,16H,1-2,5-8H2
InChIKeySBEQSXAJFIABJV-UHFFFAOYSA-N
XLogP3.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(3,4-dichlorophenyl)methyl]azepane
CID 83261164
3-[2-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine
CID 84713269
4-[(4-fluoro-3-propan-2-ylphenyl)methyl]piperidine
CID 117343574
4-[(2,5-difluorophenyl)methyl]azepane
CID 83262438
4-(azepan-4-ylmethyl)phenol
CID 83261604
4-[(4-iodophenyl)methyl]azepane
CID 83262135
N-[(3-bromo-4-fluorophenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79715714
4-[2-(3-bromo-4-fluorophenyl)-1-fluoroethyl]piperidine
CID 112563662
4-(cyclobutylmethyl)-1,2-difluorobenzene
CID 58414524
3-(azepan-4-ylmethyl)phenol
CID 83261812
3-[(3-bromo-4-cyclopropylphenyl)methyl]piperidine
CID 84815306
4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine
CID 23294446

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-fluorophenyl)methyl]azepane?
The IUPAC name of 4-[(3-bromo-4-fluorophenyl)methyl]azepane (CID 83262334) is 4-[(3-bromo-4-fluorophenyl)methyl]azepane.
What is the SMILES notation for 4-[(3-bromo-4-fluorophenyl)methyl]azepane?
The canonical SMILES for 4-[(3-bromo-4-fluorophenyl)methyl]azepane is Fc1ccc(CC2CCCNCC2)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-fluorophenyl)methyl]azepane?
The InChIKey is SBEQSXAJFIABJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN/c14-12-9-11(3-4-13(12)15)8-10-2-1-6-16-7-5-10/h3-4,9-10,16H,1-2,5-8H2.
What are the key properties of 4-[(3-bromo-4-fluorophenyl)methyl]azepane?
4-[(3-bromo-4-fluorophenyl)methyl]azepane has a molecular weight of 286.19 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-fluorophenyl)methyl]azepane is sourced from PubChem (CID 83262334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).