1-[2,6-dichloro-4-(hydroxymethyl)phenyl]-4-(trifluoromethyl)pyridin-2-one

C13H8Cl2F3NO2 — CID 19996519

IUPAC1-[2,6-dichloro-4-(hydroxymethyl)phenyl]-4-(trifluoromethyl)pyridin-2-one
SMILESO=c1cc(C(F)(F)F)ccn1-c1c(Cl)cc(CO)cc1Cl
InChIInChI=1S/C13H8Cl2F3NO2/c14-9-3-7(6-20)4-10(15)12(9)19-2-1-8(5-11(19)21)13(16,17)18/h1-5,20H,6H2
InChIKeyPUUAYZVSLBPVQV-UHFFFAOYSA-N
MW338.11 g/mol
LogP3.66
Rot. Bonds2

About 1-[2,6-dichloro-4-(hydroxymethyl)phenyl]-4-(trifluoromethyl)pyridin-2-one

1-[2,6-dichloro-4-(hydroxymethyl)phenyl]-4-(trifluoromethyl)pyridin-2-one (PubChem CID 19996519) has the molecular formula C13H8Cl2F3NO2 and a molecular weight of 338.11 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(hydroxymethyl)phenyl]-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(hydroxymethyl)phenyl]-4-(trifluoromethyl)pyridin-2-one
PubChem CID19996519
Molecular FormulaC13H8Cl2F3NO2
Molecular Weight338.11 g/mol
Exact Mass336.99
IUPAC Name1-[2,6-dichloro-4-(hydroxymethyl)phenyl]-4-(trifluoromethyl)pyridin-2-one
SMILESO=c1cc(C(F)(F)F)ccn1-c1c(Cl)cc(CO)cc1Cl
InChIInChI=1S/C13H8Cl2F3NO2/c14-9-3-7(6-20)4-10(15)12(9)19-2-1-8(5-11(19)21)13(16,17)18/h1-5,20H,6H2
InChIKeyPUUAYZVSLBPVQV-UHFFFAOYSA-N
XLogP3.66
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.11
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-(hydroxymethyl)phenyl]-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2,6-dichloro-4-(hydroxymethyl)phenyl]-4-(trifluoromethyl)pyridin-2-one (CID 19996519) is 1-[2,6-dichloro-4-(hydroxymethyl)phenyl]-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2,6-dichloro-4-(hydroxymethyl)phenyl]-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2,6-dichloro-4-(hydroxymethyl)phenyl]-4-(trifluoromethyl)pyridin-2-one is O=c1cc(C(F)(F)F)ccn1-c1c(Cl)cc(CO)cc1Cl.
What is the InChIKey of 1-[2,6-dichloro-4-(hydroxymethyl)phenyl]-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is PUUAYZVSLBPVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F3NO2/c14-9-3-7(6-20)4-10(15)12(9)19-2-1-8(5-11(19)21)13(16,17)18/h1-5,20H,6H2.
What are the key properties of 1-[2,6-dichloro-4-(hydroxymethyl)phenyl]-4-(trifluoromethyl)pyridin-2-one?
1-[2,6-dichloro-4-(hydroxymethyl)phenyl]-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 338.11 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(hydroxymethyl)phenyl]-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 19996519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).