5-bromo-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one

C11H11BrF3NO3 — CID 126837240

IUPAC5-bromo-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one
SMILESO=c1cc(C(F)(F)F)c(Br)cn1CC1(CO)COC1
InChIInChI=1S/C11H11BrF3NO3/c12-8-2-16(3-10(4-17)5-19-6-10)9(18)1-7(8)11(13,14)15/h1-2,17H,3-6H2
InChIKeyWSKGKGJPKSDAFP-UHFFFAOYSA-N
MW342.11 g/mol
LogP1.64
Rot. Bonds3

About 5-bromo-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one

5-bromo-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one (PubChem CID 126837240) has the molecular formula C11H11BrF3NO3 and a molecular weight of 342.11 g/mol. Its IUPAC name is 5-bromo-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one
PubChem CID126837240
Molecular FormulaC11H11BrF3NO3
Molecular Weight342.11 g/mol
Exact Mass340.99
IUPAC Name5-bromo-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one
SMILESO=c1cc(C(F)(F)F)c(Br)cn1CC1(CO)COC1
InChIInChI=1S/C11H11BrF3NO3/c12-8-2-16(3-10(4-17)5-19-6-10)9(18)1-7(8)11(13,14)15/h1-2,17H,3-6H2
InChIKeyWSKGKGJPKSDAFP-UHFFFAOYSA-N
XLogP1.64
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.11
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 5-bromo-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one (CID 126837240) is 5-bromo-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 5-bromo-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 5-bromo-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one is O=c1cc(C(F)(F)F)c(Br)cn1CC1(CO)COC1.
What is the InChIKey of 5-bromo-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one?
The InChIKey is WSKGKGJPKSDAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO3/c12-8-2-16(3-10(4-17)5-19-6-10)9(18)1-7(8)11(13,14)15/h1-2,17H,3-6H2.
What are the key properties of 5-bromo-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one?
5-bromo-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 342.11 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 126837240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).