3-(difluoromethyl)-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one

C8H9F2NO2 — CID 130083878

IUPAC3-(difluoromethyl)-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one
SMILESCc1c[nH]c(CO)c(C(F)F)c1=O
InChIInChI=1S/C8H9F2NO2/c1-4-2-11-5(3-12)6(7(4)13)8(9)10/h2,8,12H,3H2,1H3,(H,11,13)
InChIKeyVVEVXXNHLUCBEQ-UHFFFAOYSA-N
MW189.16 g/mol
LogP1.11
Rot. Bonds2

About 3-(difluoromethyl)-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one

3-(difluoromethyl)-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one (PubChem CID 130083878) has the molecular formula C8H9F2NO2 and a molecular weight of 189.16 g/mol. Its IUPAC name is 3-(difluoromethyl)-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(difluoromethyl)-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one
PubChem CID130083878
Molecular FormulaC8H9F2NO2
Molecular Weight189.16 g/mol
Exact Mass189.06
IUPAC Name3-(difluoromethyl)-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one
SMILESCc1c[nH]c(CO)c(C(F)F)c1=O
InChIInChI=1S/C8H9F2NO2/c1-4-2-11-5(3-12)6(7(4)13)8(9)10/h2,8,12H,3H2,1H3,(H,11,13)
InChIKeyVVEVXXNHLUCBEQ-UHFFFAOYSA-N
XLogP1.11
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.16
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one?
The IUPAC name of 3-(difluoromethyl)-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one (CID 130083878) is 3-(difluoromethyl)-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one.
What is the SMILES notation for 3-(difluoromethyl)-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one?
The canonical SMILES for 3-(difluoromethyl)-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one is Cc1c[nH]c(CO)c(C(F)F)c1=O.
What is the InChIKey of 3-(difluoromethyl)-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one?
The InChIKey is VVEVXXNHLUCBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO2/c1-4-2-11-5(3-12)6(7(4)13)8(9)10/h2,8,12H,3H2,1H3,(H,11,13).
What are the key properties of 3-(difluoromethyl)-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one?
3-(difluoromethyl)-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one has a molecular weight of 189.16 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-2-(hydroxymethyl)-5-methyl-1H-pyridin-4-one is sourced from PubChem (CID 130083878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).