1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperidin-4-one

C12H12Cl2FNO — CID 107574812

IUPAC1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperidin-4-one
SMILESCC1CN(c2cc(Cl)c(F)c(Cl)c2)CCC1=O
InChIInChI=1S/C12H12Cl2FNO/c1-7-6-16(3-2-11(7)17)8-4-9(13)12(15)10(14)5-8/h4-5,7H,2-3,6H2,1H3
InChIKeyZZBQEVPMRCOWLK-UHFFFAOYSA-N
MW276.14 g/mol
LogP3.55
Rot. Bonds1

About 1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperidin-4-one

1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperidin-4-one (PubChem CID 107574812) has the molecular formula C12H12Cl2FNO and a molecular weight of 276.14 g/mol. Its IUPAC name is 1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperidin-4-one.

Molecular Properties

Compound Name1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperidin-4-one
PubChem CID107574812
Molecular FormulaC12H12Cl2FNO
Molecular Weight276.14 g/mol
Exact Mass275.03
IUPAC Name1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperidin-4-one
SMILESCC1CN(c2cc(Cl)c(F)c(Cl)c2)CCC1=O
InChIInChI=1S/C12H12Cl2FNO/c1-7-6-16(3-2-11(7)17)8-4-9(13)12(15)10(14)5-8/h4-5,7H,2-3,6H2,1H3
InChIKeyZZBQEVPMRCOWLK-UHFFFAOYSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.14
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-fluorophenyl)-3-methylpiperidin-4-one
CID 104779274
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-methylpiperidin-4-one
CID 63668791
1-(4-fluoro-3-methoxyphenyl)-3-methylpiperidin-4-one
CID 114839933
1-(5-bromo-2-chlorophenyl)-3-methylpiperidin-4-one
CID 62915589
1-(4-bromo-2,3-dichlorophenyl)-3-methylpiperidin-4-one
CID 107790968
1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidin-4-one
CID 102855971
1-(5-fluoro-1,3-benzoxazol-2-yl)-3-methylpiperidin-4-one
CID 133497405
1-(3-bromo-2-methylphenyl)-3-methylpiperidin-4-one
CID 107636204
1-(4-bromo-2-chlorobenzoyl)-3-methylpiperidin-4-one
CID 114499747
3-amino-1-(3,5-dichloro-4-fluorophenyl)piperidin-2-one
CID 107579725
4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168505634
1-[2-(4-chlorophenyl)-2-oxoethyl]-3-methylpiperidin-4-one
CID 114501218

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperidin-4-one?
The IUPAC name of 1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperidin-4-one (CID 107574812) is 1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperidin-4-one.
What is the SMILES notation for 1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperidin-4-one?
The canonical SMILES for 1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperidin-4-one is CC1CN(c2cc(Cl)c(F)c(Cl)c2)CCC1=O.
What is the InChIKey of 1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperidin-4-one?
The InChIKey is ZZBQEVPMRCOWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FNO/c1-7-6-16(3-2-11(7)17)8-4-9(13)12(15)10(14)5-8/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperidin-4-one?
1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperidin-4-one has a molecular weight of 276.14 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichloro-4-fluorophenyl)-3-methylpiperidin-4-one is sourced from PubChem (CID 107574812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).