1,2-dimethyl-3-phenylmethoxy-5-(2,2,2-trifluoroethyl)pyridin-4-one

C16H16F3NO2 — CID 67281758

IUPAC1,2-dimethyl-3-phenylmethoxy-5-(2,2,2-trifluoroethyl)pyridin-4-one
SMILESCc1c(OCc2ccccc2)c(=O)c(CC(F)(F)F)cn1C
InChIInChI=1S/C16H16F3NO2/c1-11-15(22-10-12-6-4-3-5-7-12)14(21)13(9-20(11)2)8-16(17,18)19/h3-7,9H,8,10H2,1-2H3
InChIKeyXBCBGMOEOFYLMS-UHFFFAOYSA-N
MW311.30 g/mol
LogP3.38
Rot. Bonds4

About 1,2-dimethyl-3-phenylmethoxy-5-(2,2,2-trifluoroethyl)pyridin-4-one

1,2-dimethyl-3-phenylmethoxy-5-(2,2,2-trifluoroethyl)pyridin-4-one (PubChem CID 67281758) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is 1,2-dimethyl-3-phenylmethoxy-5-(2,2,2-trifluoroethyl)pyridin-4-one.

Molecular Properties

Compound Name1,2-dimethyl-3-phenylmethoxy-5-(2,2,2-trifluoroethyl)pyridin-4-one
PubChem CID67281758
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Name1,2-dimethyl-3-phenylmethoxy-5-(2,2,2-trifluoroethyl)pyridin-4-one
SMILESCc1c(OCc2ccccc2)c(=O)c(CC(F)(F)F)cn1C
InChIInChI=1S/C16H16F3NO2/c1-11-15(22-10-12-6-4-3-5-7-12)14(21)13(9-20(11)2)8-16(17,18)19/h3-7,9H,8,10H2,1-2H3
InChIKeyXBCBGMOEOFYLMS-UHFFFAOYSA-N
XLogP3.38
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-phenylmethoxy-5-(2,2,2-trifluoroethyl)pyridin-4-one?
The IUPAC name of 1,2-dimethyl-3-phenylmethoxy-5-(2,2,2-trifluoroethyl)pyridin-4-one (CID 67281758) is 1,2-dimethyl-3-phenylmethoxy-5-(2,2,2-trifluoroethyl)pyridin-4-one.
What is the SMILES notation for 1,2-dimethyl-3-phenylmethoxy-5-(2,2,2-trifluoroethyl)pyridin-4-one?
The canonical SMILES for 1,2-dimethyl-3-phenylmethoxy-5-(2,2,2-trifluoroethyl)pyridin-4-one is Cc1c(OCc2ccccc2)c(=O)c(CC(F)(F)F)cn1C.
What is the InChIKey of 1,2-dimethyl-3-phenylmethoxy-5-(2,2,2-trifluoroethyl)pyridin-4-one?
The InChIKey is XBCBGMOEOFYLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2/c1-11-15(22-10-12-6-4-3-5-7-12)14(21)13(9-20(11)2)8-16(17,18)19/h3-7,9H,8,10H2,1-2H3.
What are the key properties of 1,2-dimethyl-3-phenylmethoxy-5-(2,2,2-trifluoroethyl)pyridin-4-one?
1,2-dimethyl-3-phenylmethoxy-5-(2,2,2-trifluoroethyl)pyridin-4-one has a molecular weight of 311.30 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-phenylmethoxy-5-(2,2,2-trifluoroethyl)pyridin-4-one is sourced from PubChem (CID 67281758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).