3-methyl-6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzoxazol-2-one

C15H11F3N2O3 — CID 118707346

IUPAC3-methyl-6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(-c3cncc(C(O)C(F)(F)F)c3)ccc21
InChIInChI=1S/C15H11F3N2O3/c1-20-11-3-2-8(5-12(11)23-14(20)22)9-4-10(7-19-6-9)13(21)15(16,17)18/h2-7,13,21H,1H3
InChIKeyGQVSMEMOQJCMIH-UHFFFAOYSA-N
MW324.26 g/mol
LogP2.79
Rot. Bonds2

About 3-methyl-6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzoxazol-2-one

3-methyl-6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzoxazol-2-one (PubChem CID 118707346) has the molecular formula C15H11F3N2O3 and a molecular weight of 324.26 g/mol. Its IUPAC name is 3-methyl-6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzoxazol-2-one
PubChem CID118707346
Molecular FormulaC15H11F3N2O3
Molecular Weight324.26 g/mol
Exact Mass324.07
IUPAC Name3-methyl-6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(-c3cncc(C(O)C(F)(F)F)c3)ccc21
InChIInChI=1S/C15H11F3N2O3/c1-20-11-3-2-8(5-12(11)23-14(20)22)9-4-10(7-19-6-9)13(21)15(16,17)18/h2-7,13,21H,1H3
InChIKeyGQVSMEMOQJCMIH-UHFFFAOYSA-N
XLogP2.79
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-methyl-6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzoxazol-2-one (CID 118707346) is 3-methyl-6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-methyl-6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-methyl-6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(-c3cncc(C(O)C(F)(F)F)c3)ccc21.
What is the InChIKey of 3-methyl-6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzoxazol-2-one?
The InChIKey is GQVSMEMOQJCMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3/c1-20-11-3-2-8(5-12(11)23-14(20)22)9-4-10(7-19-6-9)13(21)15(16,17)18/h2-7,13,21H,1H3.
What are the key properties of 3-methyl-6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzoxazol-2-one?
3-methyl-6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzoxazol-2-one has a molecular weight of 324.26 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[5-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 118707346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).