1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane

C14H18BrClFN — CID 116638678

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane
SMILESFc1ccc(CN2CCCCCC2CCl)cc1Br
InChIInChI=1S/C14H18BrClFN/c15-13-8-11(5-6-14(13)17)10-18-7-3-1-2-4-12(18)9-16/h5-6,8,12H,1-4,7,9-10H2
InChIKeyYASMGOBXYZLHOE-UHFFFAOYSA-N
MW334.66 g/mol
LogP4.57
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane

1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane (PubChem CID 116638678) has the molecular formula C14H18BrClFN and a molecular weight of 334.66 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane
PubChem CID116638678
Molecular FormulaC14H18BrClFN
Molecular Weight334.66 g/mol
Exact Mass333.03
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane
SMILESFc1ccc(CN2CCCCCC2CCl)cc1Br
InChIInChI=1S/C14H18BrClFN/c15-13-8-11(5-6-14(13)17)10-18-7-3-1-2-4-12(18)9-16/h5-6,8,12H,1-4,7,9-10H2
InChIKeyYASMGOBXYZLHOE-UHFFFAOYSA-N
XLogP4.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.66
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-2-(bromomethyl)azepane
CID 116638475
1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)piperidine
CID 103041314
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]piperidine
CID 63386616
1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine
CID 63386874
1-[(3-bromo-4-fluorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82750472
2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane
CID 116638601
2-[1-[(3-bromo-4-chlorophenyl)methyl]piperidin-2-yl]ethanamine
CID 83230799
2-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 78992575
1-[(3-bromophenyl)methyl]-2-(chloromethyl)pyrrolidine
CID 63388042
4-[[2-(chloromethyl)piperidin-1-yl]methyl]pyridine
CID 63386661
2-(chloromethyl)-1-[(3-methoxyphenyl)methyl]piperidine
CID 63386922
(3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 107956864

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane (CID 116638678) is 1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane is Fc1ccc(CN2CCCCCC2CCl)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane?
The InChIKey is YASMGOBXYZLHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClFN/c15-13-8-11(5-6-14(13)17)10-18-7-3-1-2-4-12(18)9-16/h5-6,8,12H,1-4,7,9-10H2.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane?
1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane has a molecular weight of 334.66 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane is sourced from PubChem (CID 116638678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).