1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one

C16H19BrFNO2 — CID 79540685

IUPAC1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C16H19BrFNO2/c1-11(20)9-13-5-3-2-4-8-19(13)16(21)12-6-7-14(17)15(18)10-12/h6-7,10,13H,2-5,8-9H2,1H3
InChIKeyRQEVNWFLGIPSLL-UHFFFAOYSA-N
MW356.24 g/mol
LogP3.95
Rot. Bonds3

About 1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one

1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one (PubChem CID 79540685) has the molecular formula C16H19BrFNO2 and a molecular weight of 356.24 g/mol. Its IUPAC name is 1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one
PubChem CID79540685
Molecular FormulaC16H19BrFNO2
Molecular Weight356.24 g/mol
Exact Mass355.06
IUPAC Name1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C16H19BrFNO2/c1-11(20)9-13-5-3-2-4-8-19(13)16(21)12-6-7-14(17)15(18)10-12/h6-7,10,13H,2-5,8-9H2,1H3
InChIKeyRQEVNWFLGIPSLL-UHFFFAOYSA-N
XLogP3.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-3-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79030390
(4-bromo-3-fluorophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965285
(4-bromo-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484830
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromo-3-fluorophenyl)methanone;hydrochloride
CID 119631409
1-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propan-2-one
CID 79549380
1-[1-(4-bromo-2-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79541551
1-[1-(2-bromo-5-methylbenzoyl)azepan-2-yl]propan-2-one
CID 81109449
1-[1-(4-bromo-2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549165
1-[1-(5-bromo-2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549531
1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one
CID 79553762
1-[1-(4-ethylbenzoyl)azepan-2-yl]propan-2-one
CID 79540812
1-[1-(3-chloro-4-hydroxybenzoyl)piperidin-2-yl]propan-2-one
CID 79549622

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one (CID 79540685) is 1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1C(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one?
The InChIKey is RQEVNWFLGIPSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNO2/c1-11(20)9-13-5-3-2-4-8-19(13)16(21)12-6-7-14(17)15(18)10-12/h6-7,10,13H,2-5,8-9H2,1H3.
What are the key properties of 1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one?
1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one has a molecular weight of 356.24 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 79540685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).