N-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide

C15H20BrFN2O — CID 106547835

IUPACN-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide
SMILESO=C(NCCN1CCCCCC1)c1cccc(Br)c1F
InChIInChI=1S/C15H20BrFN2O/c16-13-7-5-6-12(14(13)17)15(20)18-8-11-19-9-3-1-2-4-10-19/h5-7H,1-4,8-11H2,(H,18,20)
InChIKeyVLIYMQCSQLHBJO-UHFFFAOYSA-N
MW343.24 g/mol
LogP3.19
Rot. Bonds4

About N-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide

N-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide (PubChem CID 106547835) has the molecular formula C15H20BrFN2O and a molecular weight of 343.24 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide
PubChem CID106547835
Molecular FormulaC15H20BrFN2O
Molecular Weight343.24 g/mol
Exact Mass342.07
IUPAC NameN-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide
SMILESO=C(NCCN1CCCCCC1)c1cccc(Br)c1F
InChIInChI=1S/C15H20BrFN2O/c16-13-7-5-6-12(14(13)17)15(20)18-8-11-19-9-3-1-2-4-10-19/h5-7H,1-4,8-11H2,(H,18,20)
InChIKeyVLIYMQCSQLHBJO-UHFFFAOYSA-N
XLogP3.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-(2-pyrrolidin-1-ylethylcarbamoyl)benzoic acid;hydrate
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3-amino-2-chloro-N-(2-piperidin-1-ylethyl)benzamide
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N-[2-(azepan-1-yl)ethyl]-2-bromo-4-chlorobenzamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide (CID 106547835) is N-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide is O=C(NCCN1CCCCCC1)c1cccc(Br)c1F.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide?
The InChIKey is VLIYMQCSQLHBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O/c16-13-7-5-6-12(14(13)17)15(20)18-8-11-19-9-3-1-2-4-10-19/h5-7H,1-4,8-11H2,(H,18,20).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide?
N-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide has a molecular weight of 343.24 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide is sourced from PubChem (CID 106547835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).