2-methyl-3-phenylmethoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyridin-4-one

C15H14F3NO3 — CID 67282369

IUPAC2-methyl-3-phenylmethoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyridin-4-one
SMILESCc1[nH]cc(C(O)C(F)(F)F)c(=O)c1OCc1ccccc1
InChIInChI=1S/C15H14F3NO3/c1-9-13(22-8-10-5-3-2-4-6-10)12(20)11(7-19-9)14(21)15(16,17)18/h2-7,14,21H,8H2,1H3,(H,19,20)
InChIKeyNSSBEMXCWQXKDK-UHFFFAOYSA-N
MW313.27 g/mol
LogP2.86
Rot. Bonds4

About 2-methyl-3-phenylmethoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyridin-4-one

2-methyl-3-phenylmethoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyridin-4-one (PubChem CID 67282369) has the molecular formula C15H14F3NO3 and a molecular weight of 313.27 g/mol. Its IUPAC name is 2-methyl-3-phenylmethoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-methyl-3-phenylmethoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyridin-4-one
PubChem CID67282369
Molecular FormulaC15H14F3NO3
Molecular Weight313.27 g/mol
Exact Mass313.09
IUPAC Name2-methyl-3-phenylmethoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyridin-4-one
SMILESCc1[nH]cc(C(O)C(F)(F)F)c(=O)c1OCc1ccccc1
InChIInChI=1S/C15H14F3NO3/c1-9-13(22-8-10-5-3-2-4-6-10)12(20)11(7-19-9)14(21)15(16,17)18/h2-7,14,21H,8H2,1H3,(H,19,20)
InChIKeyNSSBEMXCWQXKDK-UHFFFAOYSA-N
XLogP2.86
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylmethoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyridin-4-one?
The IUPAC name of 2-methyl-3-phenylmethoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyridin-4-one (CID 67282369) is 2-methyl-3-phenylmethoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyridin-4-one.
What is the SMILES notation for 2-methyl-3-phenylmethoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyridin-4-one?
The canonical SMILES for 2-methyl-3-phenylmethoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyridin-4-one is Cc1[nH]cc(C(O)C(F)(F)F)c(=O)c1OCc1ccccc1.
What is the InChIKey of 2-methyl-3-phenylmethoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyridin-4-one?
The InChIKey is NSSBEMXCWQXKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO3/c1-9-13(22-8-10-5-3-2-4-6-10)12(20)11(7-19-9)14(21)15(16,17)18/h2-7,14,21H,8H2,1H3,(H,19,20).
What are the key properties of 2-methyl-3-phenylmethoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyridin-4-one?
2-methyl-3-phenylmethoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyridin-4-one has a molecular weight of 313.27 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylmethoxy-5-(2,2,2-trifluoro-1-hydroxyethyl)-1H-pyridin-4-one is sourced from PubChem (CID 67282369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).