1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone

C15H18BrF2NO — CID 116639495

IUPAC1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone
SMILESO=C(Cc1cccc(F)c1F)N1CCCCCC1CBr
InChIInChI=1S/C15H18BrF2NO/c16-10-12-6-2-1-3-8-19(12)14(20)9-11-5-4-7-13(17)15(11)18/h4-5,7,12H,1-3,6,8-10H2
InChIKeyROHBYCJTTNLDDJ-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.67
Rot. Bonds3

About 1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone

1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone (PubChem CID 116639495) has the molecular formula C15H18BrF2NO and a molecular weight of 346.22 g/mol. Its IUPAC name is 1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone
PubChem CID116639495
Molecular FormulaC15H18BrF2NO
Molecular Weight346.22 g/mol
Exact Mass345.05
IUPAC Name1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone
SMILESO=C(Cc1cccc(F)c1F)N1CCCCCC1CBr
InChIInChI=1S/C15H18BrF2NO/c16-10-12-6-2-1-3-8-19(12)14(20)9-11-5-4-7-13(17)15(11)18/h4-5,7,12H,1-3,6,8-10H2
InChIKeyROHBYCJTTNLDDJ-UHFFFAOYSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.67
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

[2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone
CID 80661009
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 80678246
(2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 114561150
1-[2-(aminomethyl)azepan-1-yl]-2-(2,6-difluorophenyl)ethanone
CID 116639956
[2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 80659371
1-[2-(bromomethyl)piperidin-1-yl]-2-(4-bromophenyl)ethanone
CID 80659749
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 55187621
1-(2-ethylpyrrolidin-1-yl)-2-(2-fluorophenyl)ethanone
CID 110671110
(3S)-1-[2-(2,3-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81126045
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 103440872
[2-(bromomethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107016765
[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
CID 116639648

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone?
The IUPAC name of 1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone (CID 116639495) is 1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone.
What is the SMILES notation for 1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone?
The canonical SMILES for 1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone is O=C(Cc1cccc(F)c1F)N1CCCCCC1CBr.
What is the InChIKey of 1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone?
The InChIKey is ROHBYCJTTNLDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO/c16-10-12-6-2-1-3-8-19(12)14(20)9-11-5-4-7-13(17)15(11)18/h4-5,7,12H,1-3,6,8-10H2.
What are the key properties of 1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone?
1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone has a molecular weight of 346.22 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone is sourced from PubChem (CID 116639495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).