2-(chloromethyl)-6-[4-(trifluoromethyl)phenyl]-3H-pyridin-4-one

C13H9ClF3NO — CID 139926140

IUPAC2-(chloromethyl)-6-[4-(trifluoromethyl)phenyl]-3H-pyridin-4-one
SMILESO=C1C=C(c2ccc(C(F)(F)F)cc2)N=C(CCl)C1
InChIInChI=1S/C13H9ClF3NO/c14-7-10-5-11(19)6-12(18-10)8-1-3-9(4-2-8)13(15,16)17/h1-4,6H,5,7H2
InChIKeyWYJXBVZMCZHQHE-UHFFFAOYSA-N
MW287.67 g/mol
LogP3.70
Rot. Bonds2

About 2-(chloromethyl)-6-[4-(trifluoromethyl)phenyl]-3H-pyridin-4-one

2-(chloromethyl)-6-[4-(trifluoromethyl)phenyl]-3H-pyridin-4-one (PubChem CID 139926140) has the molecular formula C13H9ClF3NO and a molecular weight of 287.67 g/mol. Its IUPAC name is 2-(chloromethyl)-6-[4-(trifluoromethyl)phenyl]-3H-pyridin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-6-[4-(trifluoromethyl)phenyl]-3H-pyridin-4-one
PubChem CID139926140
Molecular FormulaC13H9ClF3NO
Molecular Weight287.67 g/mol
Exact Mass287.03
IUPAC Name2-(chloromethyl)-6-[4-(trifluoromethyl)phenyl]-3H-pyridin-4-one
SMILESO=C1C=C(c2ccc(C(F)(F)F)cc2)N=C(CCl)C1
InChIInChI=1S/C13H9ClF3NO/c14-7-10-5-11(19)6-12(18-10)8-1-3-9(4-2-8)13(15,16)17/h1-4,6H,5,7H2
InChIKeyWYJXBVZMCZHQHE-UHFFFAOYSA-N
XLogP3.70
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.67
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-4-phenyl-2-[4-(trifluoromethyl)phenyl]-3H-pyrrole
CID 159221024
2-chloro-4-(chloromethyl)-1-[4-(trifluoromethyl)phenyl]benzene
CID 134619724
3-[4-(trifluoromethyl)phenyl]-4H-isoquinolin-1-one
CID 69179510
5-(chloromethyl)-2-[4-(trifluoromethyl)phenyl]-1H-imidazole
CID 57361979
3-tert-butylimino-N-(4-chlorophenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-amine
CID 146164379
1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene
CID 79447195
3-[4-(trifluoromethyl)phenyl]isoindol-1-one
CID 155385074
2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]cyclohexa-2,5-diene-1,4-dione
CID 118119510
5-(chloromethyl)-1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazole
CID 21082224
5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 2783006
2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one
CID 44820116
3,4-bis[4-(trifluoromethyl)phenyl]cyclohex-2-en-1-one
CID 134106012

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-[4-(trifluoromethyl)phenyl]-3H-pyridin-4-one?
The IUPAC name of 2-(chloromethyl)-6-[4-(trifluoromethyl)phenyl]-3H-pyridin-4-one (CID 139926140) is 2-(chloromethyl)-6-[4-(trifluoromethyl)phenyl]-3H-pyridin-4-one.
What is the SMILES notation for 2-(chloromethyl)-6-[4-(trifluoromethyl)phenyl]-3H-pyridin-4-one?
The canonical SMILES for 2-(chloromethyl)-6-[4-(trifluoromethyl)phenyl]-3H-pyridin-4-one is O=C1C=C(c2ccc(C(F)(F)F)cc2)N=C(CCl)C1.
What is the InChIKey of 2-(chloromethyl)-6-[4-(trifluoromethyl)phenyl]-3H-pyridin-4-one?
The InChIKey is WYJXBVZMCZHQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO/c14-7-10-5-11(19)6-12(18-10)8-1-3-9(4-2-8)13(15,16)17/h1-4,6H,5,7H2.
What are the key properties of 2-(chloromethyl)-6-[4-(trifluoromethyl)phenyl]-3H-pyridin-4-one?
2-(chloromethyl)-6-[4-(trifluoromethyl)phenyl]-3H-pyridin-4-one has a molecular weight of 287.67 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-[4-(trifluoromethyl)phenyl]-3H-pyridin-4-one is sourced from PubChem (CID 139926140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).