6-(chloromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one

C8H7ClF3NO3 — CID 130112451

IUPAC6-(chloromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESO=c1cc(CCl)[nH]c(CO)c1OC(F)(F)F
InChIInChI=1S/C8H7ClF3NO3/c9-2-4-1-6(15)7(5(3-14)13-4)16-8(10,11)12/h1,14H,2-3H2,(H,13,15)
InChIKeyAQPRUQPFFPRETI-UHFFFAOYSA-N
MW257.59 g/mol
LogP1.50
Rot. Bonds3

About 6-(chloromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one

6-(chloromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one (PubChem CID 130112451) has the molecular formula C8H7ClF3NO3 and a molecular weight of 257.59 g/mol. Its IUPAC name is 6-(chloromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name6-(chloromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
PubChem CID130112451
Molecular FormulaC8H7ClF3NO3
Molecular Weight257.59 g/mol
Exact Mass257.01
IUPAC Name6-(chloromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
SMILESO=c1cc(CCl)[nH]c(CO)c1OC(F)(F)F
InChIInChI=1S/C8H7ClF3NO3/c9-2-4-1-6(15)7(5(3-14)13-4)16-8(10,11)12/h1,14H,2-3H2,(H,13,15)
InChIKeyAQPRUQPFFPRETI-UHFFFAOYSA-N
XLogP1.50
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.59
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(difluoromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 134677760
methyl 2-[6-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134679042
2-(chloromethyl)-6-iodo-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 118832470
2-(chloromethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-4-one
CID 118849661
6-(chloromethyl)-3-(difluoromethyl)-2-(hydroxymethyl)-1H-pyridin-4-one
CID 130085139
methyl 2-[6-(fluoromethyl)-4-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134662054
6-(chloromethyl)-3-methoxy-4-(trifluoromethoxy)-1H-pyridin-2-one
CID 130111759
6-(fluoromethyl)-2-methyl-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 130111986
2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid
CID 118821173
2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-4-carboxylic acid
CID 118826861
6-(aminomethyl)-2-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 134661463
2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid
CID 134664501

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one?
The IUPAC name of 6-(chloromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one (CID 130112451) is 6-(chloromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one.
What is the SMILES notation for 6-(chloromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one?
The canonical SMILES for 6-(chloromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one is O=c1cc(CCl)[nH]c(CO)c1OC(F)(F)F.
What is the InChIKey of 6-(chloromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one?
The InChIKey is AQPRUQPFFPRETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NO3/c9-2-4-1-6(15)7(5(3-14)13-4)16-8(10,11)12/h1,14H,2-3H2,(H,13,15).
What are the key properties of 6-(chloromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one?
6-(chloromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one has a molecular weight of 257.59 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-(hydroxymethyl)-3-(trifluoromethoxy)-1H-pyridin-4-one is sourced from PubChem (CID 130112451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).