1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium

C13H18BrFN+ — CID 7439362

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium
SMILESFc1ccc(C[NH+]2CCCCCC2)cc1Br
InChIInChI=1S/C13H17BrFN/c14-12-9-11(5-6-13(12)15)10-16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2/p+1
InChIKeyQUVLKVFSBXEMRH-UHFFFAOYSA-O
MW287.20 g/mol
LogP2.55
Rot. Bonds2

About 1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium

1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium (PubChem CID 7439362) has the molecular formula C13H18BrFN+ and a molecular weight of 287.20 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium
PubChem CID7439362
Molecular FormulaC13H18BrFN+
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium
SMILESFc1ccc(C[NH+]2CCCCCC2)cc1Br
InChIInChI=1S/C13H17BrFN/c14-12-9-11(5-6-13(12)15)10-16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2/p+1
InChIKeyQUVLKVFSBXEMRH-UHFFFAOYSA-O
XLogP2.55
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]-4-(4-bromophenyl)piperidin-1-ium-4-ol
CID 6983277
(3-bromo-4-fluorophenyl)methylboronic acid
CID 63701989
1-[(2,6-difluorophenyl)methyl]piperidin-1-ium
CID 6929042
1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile
CID 65376198
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499
N-(2-bromoethyl)-N-[(3-bromo-4-fluorophenyl)methyl]cyclohexanamine
CID 80674032
2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cyclohexyl]ethanol
CID 79066042
2-(3-bromo-4-fluorophenyl)-1-[1-(dimethylamino)cycloheptyl]ethanone
CID 79063369
1-[2-(3-bromo-4-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol
CID 103451976
2-bromo-4-(4-bromobutyl)-1-fluorobenzene
CID 64506679
3-(3-bromo-4-fluorophenyl)propane-1-thiol
CID 146910574
N-[(3-bromo-4-fluorophenyl)methyl]-2-cyclohexylethanamine
CID 63448345

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium (CID 7439362) is 1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium is Fc1ccc(C[NH+]2CCCCCC2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium?
The InChIKey is QUVLKVFSBXEMRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17BrFN/c14-12-9-11(5-6-13(12)15)10-16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2/p+1.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium?
1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium has a molecular weight of 287.20 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium is sourced from PubChem (CID 7439362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).