1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one

C16H19ClFNO2 — CID 79540783

IUPAC1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C16H19ClFNO2/c1-11(20)9-13-5-3-2-4-8-19(13)16(21)14-10-12(17)6-7-15(14)18/h6-7,10,13H,2-5,8-9H2,1H3
InChIKeyVDKARBVYCNYNNJ-UHFFFAOYSA-N
MW311.78 g/mol
LogP3.84
Rot. Bonds3

About 1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one

1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one (PubChem CID 79540783) has the molecular formula C16H19ClFNO2 and a molecular weight of 311.78 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one
PubChem CID79540783
Molecular FormulaC16H19ClFNO2
Molecular Weight311.78 g/mol
Exact Mass311.11
IUPAC Name1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C16H19ClFNO2/c1-11(20)9-13-5-3-2-4-8-19(13)16(21)14-10-12(17)6-7-15(14)18/h6-7,10,13H,2-5,8-9H2,1H3
InChIKeyVDKARBVYCNYNNJ-UHFFFAOYSA-N
XLogP3.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(5-bromo-2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549531
1-[1-(4-chloro-2,5-difluorobenzoyl)piperidin-2-yl]propan-2-one
CID 82772459
1-[1-(2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549037
1-[1-(4-bromo-2-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79541551
3-[1-(5-chloro-2-fluorobenzoyl)piperidin-2-yl]propanoic acid
CID 62217106
1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one
CID 107014985
1-[1-(4-bromo-2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549165
1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one
CID 79541273
1-[1-(2-chloro-4-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 106861332
1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79540685
1-[1-(5-chloropyridine-2-carbonyl)piperidin-2-yl]propan-2-one
CID 79549533
1-[1-[(5-chloro-2-fluorophenyl)methyl]azepan-2-yl]propan-2-one
CID 103046626

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one (CID 79540783) is 1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1C(=O)c1cc(Cl)ccc1F.
What is the InChIKey of 1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one?
The InChIKey is VDKARBVYCNYNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO2/c1-11(20)9-13-5-3-2-4-8-19(13)16(21)14-10-12(17)6-7-15(14)18/h6-7,10,13H,2-5,8-9H2,1H3.
What are the key properties of 1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one?
1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one has a molecular weight of 311.78 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 79540783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).