2-(azepan-1-yl)-1-(3-bromo-2-fluorophenyl)-2-methylpropan-1-one

C16H21BrFNO — CID 106644857

IUPAC2-(azepan-1-yl)-1-(3-bromo-2-fluorophenyl)-2-methylpropan-1-one
SMILESCC(C)(C(=O)c1cccc(Br)c1F)N1CCCCCC1
InChIInChI=1S/C16H21BrFNO/c1-16(2,19-10-5-3-4-6-11-19)15(20)12-8-7-9-13(17)14(12)18/h7-9H,3-6,10-11H2,1-2H3
InChIKeyLJQFPGIZQJPZFL-UHFFFAOYSA-N
MW342.25 g/mol
LogP4.43
Rot. Bonds3

About 2-(azepan-1-yl)-1-(3-bromo-2-fluorophenyl)-2-methylpropan-1-one

2-(azepan-1-yl)-1-(3-bromo-2-fluorophenyl)-2-methylpropan-1-one (PubChem CID 106644857) has the molecular formula C16H21BrFNO and a molecular weight of 342.25 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(3-bromo-2-fluorophenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(3-bromo-2-fluorophenyl)-2-methylpropan-1-one
PubChem CID106644857
Molecular FormulaC16H21BrFNO
Molecular Weight342.25 g/mol
Exact Mass341.08
IUPAC Name2-(azepan-1-yl)-1-(3-bromo-2-fluorophenyl)-2-methylpropan-1-one
SMILESCC(C)(C(=O)c1cccc(Br)c1F)N1CCCCCC1
InChIInChI=1S/C16H21BrFNO/c1-16(2,19-10-5-3-4-6-11-19)15(20)12-8-7-9-13(17)14(12)18/h7-9H,3-6,10-11H2,1-2H3
InChIKeyLJQFPGIZQJPZFL-UHFFFAOYSA-N
XLogP4.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(3-bromo-2-fluorophenyl)-2-cyclopropylpropan-1-one
CID 106647121
1-(4-bromothiophen-3-yl)-2-methyl-2-piperidin-1-ylpropan-1-one
CID 79595185
1-(2,4-difluorophenyl)-2-methyl-2-piperidin-1-ylpropan-1-one
CID 79045460
1-(4-bromothiophen-3-yl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
CID 79595184
1-(2-methoxyphenyl)-2-methyl-2-pyrrolidin-1-ylpropan-1-one
CID 79055855
2-methyl-2-pyrrolidin-1-yl-1-quinolin-8-ylpropan-1-one
CID 81220801
(3-bromo-2-fluorophenyl)-(oxazinan-2-yl)methanone
CID 106547689
(3-bromo-2-fluorophenyl)-(1-methylcyclohexyl)methanone
CID 106829761
1-(3-bromo-2-fluorophenyl)-2-methyl-2-piperidin-1-ylbutan-1-ol
CID 106645115
1-(2-fluoro-3-methoxyphenyl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 116599250
N-[2-(azepan-1-yl)ethyl]-3-bromo-2-fluorobenzamide
CID 106547835
1-(3-bromo-2-fluorophenyl)-2-(diethylamino)-2-methylbutan-1-one
CID 106644859

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(3-bromo-2-fluorophenyl)-2-methylpropan-1-one?
The IUPAC name of 2-(azepan-1-yl)-1-(3-bromo-2-fluorophenyl)-2-methylpropan-1-one (CID 106644857) is 2-(azepan-1-yl)-1-(3-bromo-2-fluorophenyl)-2-methylpropan-1-one.
What is the SMILES notation for 2-(azepan-1-yl)-1-(3-bromo-2-fluorophenyl)-2-methylpropan-1-one?
The canonical SMILES for 2-(azepan-1-yl)-1-(3-bromo-2-fluorophenyl)-2-methylpropan-1-one is CC(C)(C(=O)c1cccc(Br)c1F)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-1-(3-bromo-2-fluorophenyl)-2-methylpropan-1-one?
The InChIKey is LJQFPGIZQJPZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO/c1-16(2,19-10-5-3-4-6-11-19)15(20)12-8-7-9-13(17)14(12)18/h7-9H,3-6,10-11H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-1-(3-bromo-2-fluorophenyl)-2-methylpropan-1-one?
2-(azepan-1-yl)-1-(3-bromo-2-fluorophenyl)-2-methylpropan-1-one has a molecular weight of 342.25 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(3-bromo-2-fluorophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 106644857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).