1-[1-(4-chloro-2,5-difluorobenzoyl)piperidin-2-yl]propan-2-one

C15H16ClF2NO2 — CID 82772459

IUPAC1-[1-(4-chloro-2,5-difluorobenzoyl)piperidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCN1C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C15H16ClF2NO2/c1-9(20)6-10-4-2-3-5-19(10)15(21)11-7-14(18)12(16)8-13(11)17/h7-8,10H,2-6H2,1H3
InChIKeyWKXZWQKKDZQTQO-UHFFFAOYSA-N
MW315.75 g/mol
LogP3.59
Rot. Bonds3

About 1-[1-(4-chloro-2,5-difluorobenzoyl)piperidin-2-yl]propan-2-one

1-[1-(4-chloro-2,5-difluorobenzoyl)piperidin-2-yl]propan-2-one (PubChem CID 82772459) has the molecular formula C15H16ClF2NO2 and a molecular weight of 315.75 g/mol. Its IUPAC name is 1-[1-(4-chloro-2,5-difluorobenzoyl)piperidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(4-chloro-2,5-difluorobenzoyl)piperidin-2-yl]propan-2-one
PubChem CID82772459
Molecular FormulaC15H16ClF2NO2
Molecular Weight315.75 g/mol
Exact Mass315.08
IUPAC Name1-[1-(4-chloro-2,5-difluorobenzoyl)piperidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCN1C(=O)c1cc(F)c(Cl)cc1F
InChIInChI=1S/C15H16ClF2NO2/c1-9(20)6-10-4-2-3-5-19(10)15(21)11-7-14(18)12(16)8-13(11)17/h7-8,10H,2-6H2,1H3
InChIKeyWKXZWQKKDZQTQO-UHFFFAOYSA-N
XLogP3.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79540783
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-(4-bromo-2-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79541551
1-[1-(2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549037
1-[1-(2-chloro-4-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 106861332
[2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride
CID 119466333
[2-(aminomethyl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride
CID 119468475
1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one
CID 107014985
1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one
CID 79541273
1-[1-(3-ethyl-1-methylpyrazole-4-carbonyl)piperidin-2-yl]propan-2-one
CID 102810537
1-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-2-yl]propan-2-one
CID 102801589

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chloro-2,5-difluorobenzoyl)piperidin-2-yl]propan-2-one?
The IUPAC name of 1-[1-(4-chloro-2,5-difluorobenzoyl)piperidin-2-yl]propan-2-one (CID 82772459) is 1-[1-(4-chloro-2,5-difluorobenzoyl)piperidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(4-chloro-2,5-difluorobenzoyl)piperidin-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(4-chloro-2,5-difluorobenzoyl)piperidin-2-yl]propan-2-one is CC(=O)CC1CCCCN1C(=O)c1cc(F)c(Cl)cc1F.
What is the InChIKey of 1-[1-(4-chloro-2,5-difluorobenzoyl)piperidin-2-yl]propan-2-one?
The InChIKey is WKXZWQKKDZQTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF2NO2/c1-9(20)6-10-4-2-3-5-19(10)15(21)11-7-14(18)12(16)8-13(11)17/h7-8,10H,2-6H2,1H3.
What are the key properties of 1-[1-(4-chloro-2,5-difluorobenzoyl)piperidin-2-yl]propan-2-one?
1-[1-(4-chloro-2,5-difluorobenzoyl)piperidin-2-yl]propan-2-one has a molecular weight of 315.75 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chloro-2,5-difluorobenzoyl)piperidin-2-yl]propan-2-one is sourced from PubChem (CID 82772459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).