[4-methyl-2-[(2E,4Z)-7,7,7-trifluorohepta-2,4-dien-3-yl]-1,3-oxazol-5-yl]methanol

C12H14F3NO2 — CID 143640551

IUPAC[4-methyl-2-[(2E,4Z)-7,7,7-trifluorohepta-2,4-dien-3-yl]-1,3-oxazol-5-yl]methanol
SMILESC/C=C(\C=C/CC(F)(F)F)c1nc(C)c(CO)o1
InChIInChI=1S/C12H14F3NO2/c1-3-9(5-4-6-12(13,14)15)11-16-8(2)10(7-17)18-11/h3-5,17H,6-7H2,1-2H3/b5-4-,9-3+
InChIKeyXNQPHWKLIYAIIC-SMPMWSNWSA-N
MW261.24 g/mol
LogP3.39
Rot. Bonds4

About [4-methyl-2-[(2E,4Z)-7,7,7-trifluorohepta-2,4-dien-3-yl]-1,3-oxazol-5-yl]methanol

[4-methyl-2-[(2E,4Z)-7,7,7-trifluorohepta-2,4-dien-3-yl]-1,3-oxazol-5-yl]methanol (PubChem CID 143640551) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is [4-methyl-2-[(2E,4Z)-7,7,7-trifluorohepta-2,4-dien-3-yl]-1,3-oxazol-5-yl]methanol.

Molecular Properties

Compound Name[4-methyl-2-[(2E,4Z)-7,7,7-trifluorohepta-2,4-dien-3-yl]-1,3-oxazol-5-yl]methanol
PubChem CID143640551
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name[4-methyl-2-[(2E,4Z)-7,7,7-trifluorohepta-2,4-dien-3-yl]-1,3-oxazol-5-yl]methanol
SMILESC/C=C(\C=C/CC(F)(F)F)c1nc(C)c(CO)o1
InChIInChI=1S/C12H14F3NO2/c1-3-9(5-4-6-12(13,14)15)11-16-8(2)10(7-17)18-11/h3-5,17H,6-7H2,1-2H3/b5-4-,9-3+
InChIKeyXNQPHWKLIYAIIC-SMPMWSNWSA-N
XLogP3.39
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [4-methyl-2-[(2E,4Z)-7,7,7-trifluorohepta-2,4-dien-3-yl]-1,3-oxazol-5-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-Methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-5-yl]but-3-en-1-ol
CID 142952075
1-[4-Methyl-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-5-yl]but-3-en-1-ol
CID 152940908
(2-Cyclohexa-1,5-dien-1-yl-5-methyl-1,3-oxazol-4-yl)methanol
CID 142936230
[2-[(3Z,4Z)-4-ethylidene-3-prop-2-enylidenecyclohexa-1,5-dien-1-yl]-5-methyl-1,3-oxazol-4-yl]methanol
CID 142936316
[5-Methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)-1,3-oxazol-4-yl]methanol
CID 142936483

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[(2E,4Z)-7,7,7-trifluorohepta-2,4-dien-3-yl]-1,3-oxazol-5-yl]methanol?
The IUPAC name of [4-methyl-2-[(2E,4Z)-7,7,7-trifluorohepta-2,4-dien-3-yl]-1,3-oxazol-5-yl]methanol (CID 143640551) is [4-methyl-2-[(2E,4Z)-7,7,7-trifluorohepta-2,4-dien-3-yl]-1,3-oxazol-5-yl]methanol.
What is the SMILES notation for [4-methyl-2-[(2E,4Z)-7,7,7-trifluorohepta-2,4-dien-3-yl]-1,3-oxazol-5-yl]methanol?
The canonical SMILES for [4-methyl-2-[(2E,4Z)-7,7,7-trifluorohepta-2,4-dien-3-yl]-1,3-oxazol-5-yl]methanol is C/C=C(\C=C/CC(F)(F)F)c1nc(C)c(CO)o1.
What is the InChIKey of [4-methyl-2-[(2E,4Z)-7,7,7-trifluorohepta-2,4-dien-3-yl]-1,3-oxazol-5-yl]methanol?
The InChIKey is XNQPHWKLIYAIIC-SMPMWSNWSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-3-9(5-4-6-12(13,14)15)11-16-8(2)10(7-17)18-11/h3-5,17H,6-7H2,1-2H3/b5-4-,9-3+.
What are the key properties of [4-methyl-2-[(2E,4Z)-7,7,7-trifluorohepta-2,4-dien-3-yl]-1,3-oxazol-5-yl]methanol?
[4-methyl-2-[(2E,4Z)-7,7,7-trifluorohepta-2,4-dien-3-yl]-1,3-oxazol-5-yl]methanol has a molecular weight of 261.24 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[(2E,4Z)-7,7,7-trifluorohepta-2,4-dien-3-yl]-1,3-oxazol-5-yl]methanol is sourced from PubChem (CID 143640551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).