1-[(2-bromo-5-fluorophenyl)methyl]azepane

C13H17BrFN — CID 146004203

IUPAC1-[(2-bromo-5-fluorophenyl)methyl]azepane
SMILESFc1ccc(Br)c(CN2CCCCCC2)c1
InChIInChI=1S/C13H17BrFN/c14-13-6-5-12(15)9-11(13)10-16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2
InChIKeyLNWPKXFJOYEKBA-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.96
Rot. Bonds2

About 1-[(2-bromo-5-fluorophenyl)methyl]azepane

1-[(2-bromo-5-fluorophenyl)methyl]azepane (PubChem CID 146004203) has the molecular formula C13H17BrFN and a molecular weight of 286.19 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluorophenyl)methyl]azepane.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorophenyl)methyl]azepane
PubChem CID146004203
Molecular FormulaC13H17BrFN
Molecular Weight286.19 g/mol
Exact Mass285.05
IUPAC Name1-[(2-bromo-5-fluorophenyl)methyl]azepane
SMILESFc1ccc(Br)c(CN2CCCCCC2)c1
InChIInChI=1S/C13H17BrFN/c14-13-6-5-12(15)9-11(13)10-16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2
InChIKeyLNWPKXFJOYEKBA-UHFFFAOYSA-N
XLogP3.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]azepane?
The IUPAC name of 1-[(2-bromo-5-fluorophenyl)methyl]azepane (CID 146004203) is 1-[(2-bromo-5-fluorophenyl)methyl]azepane.
What is the SMILES notation for 1-[(2-bromo-5-fluorophenyl)methyl]azepane?
The canonical SMILES for 1-[(2-bromo-5-fluorophenyl)methyl]azepane is Fc1ccc(Br)c(CN2CCCCCC2)c1.
What is the InChIKey of 1-[(2-bromo-5-fluorophenyl)methyl]azepane?
The InChIKey is LNWPKXFJOYEKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN/c14-13-6-5-12(15)9-11(13)10-16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2.
What are the key properties of 1-[(2-bromo-5-fluorophenyl)methyl]azepane?
1-[(2-bromo-5-fluorophenyl)methyl]azepane has a molecular weight of 286.19 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-fluorophenyl)methyl]azepane is sourced from PubChem (CID 146004203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).