1-[[(2S)-oxan-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one

C12H14F3NO2 — CID 97207549

IUPAC1-[[(2S)-oxan-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(C(F)(F)F)cccn1C[C@@H]1CCCCO1
InChIInChI=1S/C12H14F3NO2/c13-12(14,15)10-5-3-6-16(11(10)17)8-9-4-1-2-7-18-9/h3,5-6,9H,1-2,4,7-8H2/t9-/m0/s1
InChIKeyVOQHDXXDHICNGU-VIFPVBQESA-N
MW261.24 g/mol
LogP2.44
Rot. Bonds2

About 1-[[(2S)-oxan-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one

1-[[(2S)-oxan-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 97207549) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-[[(2S)-oxan-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[[(2S)-oxan-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID97207549
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name1-[[(2S)-oxan-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one
SMILESO=c1c(C(F)(F)F)cccn1C[C@@H]1CCCCO1
InChIInChI=1S/C12H14F3NO2/c13-12(14,15)10-5-3-6-16(11(10)17)8-9-4-1-2-7-18-9/h3,5-6,9H,1-2,4,7-8H2/t9-/m0/s1
InChIKeyVOQHDXXDHICNGU-VIFPVBQESA-N
XLogP2.44
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxan-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[[(2S)-oxan-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one (CID 97207549) is 1-[[(2S)-oxan-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[[(2S)-oxan-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[[(2S)-oxan-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one is O=c1c(C(F)(F)F)cccn1C[C@@H]1CCCCO1.
What is the InChIKey of 1-[[(2S)-oxan-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is VOQHDXXDHICNGU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14F3NO2/c13-12(14,15)10-5-3-6-16(11(10)17)8-9-4-1-2-7-18-9/h3,5-6,9H,1-2,4,7-8H2/t9-/m0/s1.
What are the key properties of 1-[[(2S)-oxan-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one?
1-[[(2S)-oxan-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 261.24 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxan-2-yl]methyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 97207549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).