1-[5-methyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]butan-1-one

C15H14F3NO2 — CID 173416819

IUPAC1-[5-methyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]butan-1-one
SMILESCCCC(=O)c1c(-c2ccccc2C(F)(F)F)noc1C
InChIInChI=1S/C15H14F3NO2/c1-3-6-12(20)13-9(2)21-19-14(13)10-7-4-5-8-11(10)15(16,17)18/h4-5,7-8H,3,6H2,1-2H3
InChIKeyBAERKFZVXUIKPE-UHFFFAOYSA-N
MW297.28 g/mol
LogP4.65
Rot. Bonds4

About 1-[5-methyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]butan-1-one

1-[5-methyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]butan-1-one (PubChem CID 173416819) has the molecular formula C15H14F3NO2 and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-[5-methyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-methyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]butan-1-one
PubChem CID173416819
Molecular FormulaC15H14F3NO2
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Name1-[5-methyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]butan-1-one
SMILESCCCC(=O)c1c(-c2ccccc2C(F)(F)F)noc1C
InChIInChI=1S/C15H14F3NO2/c1-3-6-12(20)13-9(2)21-19-14(13)10-7-4-5-8-11(10)15(16,17)18/h4-5,7-8H,3,6H2,1-2H3
InChIKeyBAERKFZVXUIKPE-UHFFFAOYSA-N
XLogP4.65
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2-chloro-6-methylphenyl)-5-methyl-1,2-oxazol-4-yl]butan-1-one
CID 173416899
[2-(trifluoromethyl)phenyl]methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7780512
[4-(2-methoxyphenyl)piperazin-1-yl]-[5-methyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]methanone
CID 66576701
1-[3-(2-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 67420541
5-methyl-3-phenyl-N-[2-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 1223086
3-(2-chlorophenyl)-N-(3-ethylpent-1-yn-3-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 2803123
1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]but-3-en-1-one
CID 11032674
5-methyl-2,4-bis[2-(trifluoromethyl)phenyl]pyrimidine
CID 174722143
5-methyl-3-(2-phenylphenyl)-1,2-oxazole-4-carboxylic acid
CID 86037624
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 2741605
4,6-dimethyl-2-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxylic acid
CID 115069883
2-[3-[2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 115081827

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]butan-1-one?
The IUPAC name of 1-[5-methyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]butan-1-one (CID 173416819) is 1-[5-methyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]butan-1-one.
What is the SMILES notation for 1-[5-methyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]butan-1-one?
The canonical SMILES for 1-[5-methyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]butan-1-one is CCCC(=O)c1c(-c2ccccc2C(F)(F)F)noc1C.
What is the InChIKey of 1-[5-methyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]butan-1-one?
The InChIKey is BAERKFZVXUIKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO2/c1-3-6-12(20)13-9(2)21-19-14(13)10-7-4-5-8-11(10)15(16,17)18/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 1-[5-methyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]butan-1-one?
1-[5-methyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]butan-1-one has a molecular weight of 297.28 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-3-[2-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]butan-1-one is sourced from PubChem (CID 173416819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).