1-[4-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-5-yl]but-3-en-1-ol

C16H18F3NO2 — CID 142952075

IUPAC1-[4-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-5-yl]but-3-en-1-ol
SMILESC=CCC(O)c1oc(C2=CCC(C)(C(F)(F)F)C=C2)nc1C
InChIInChI=1S/C16H18F3NO2/c1-4-5-12(21)13-10(2)20-14(22-13)11-6-8-15(3,9-7-11)16(17,18)19/h4,6-8,12,21H,1,5,9H2,2-3H3
InChIKeyBWLXRCFSAOVOCJ-UHFFFAOYSA-N
MW313.32 g/mol
LogP4.50
Rot. Bonds4

About 1-[4-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-5-yl]but-3-en-1-ol

1-[4-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-5-yl]but-3-en-1-ol (PubChem CID 142952075) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is 1-[4-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-5-yl]but-3-en-1-ol.

Molecular Properties

Compound Name1-[4-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-5-yl]but-3-en-1-ol
PubChem CID142952075
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name1-[4-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-5-yl]but-3-en-1-ol
SMILESC=CCC(O)c1oc(C2=CCC(C)(C(F)(F)F)C=C2)nc1C
InChIInChI=1S/C16H18F3NO2/c1-4-5-12(21)13-10(2)20-14(22-13)11-6-8-15(3,9-7-11)16(17,18)19/h4,6-8,12,21H,1,5,9H2,2-3H3
InChIKeyBWLXRCFSAOVOCJ-UHFFFAOYSA-N
XLogP4.50
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole
CID 134580655
[4-methyl-2-[(2E,4Z)-7,7,7-trifluorohepta-2,4-dien-3-yl]-1,3-oxazol-5-yl]methanol
CID 143640551
1-[4-Methyl-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-5-yl]but-3-en-1-ol
CID 152940908

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-5-yl]but-3-en-1-ol?
The IUPAC name of 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) is 1-[4-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-5-yl]but-3-en-1-ol.
What is the SMILES notation for 1-[4-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-5-yl]but-3-en-1-ol?
The canonical SMILES for 1-[4-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-5-yl]but-3-en-1-ol is C=CCC(O)c1oc(C2=CCC(C)(C(F)(F)F)C=C2)nc1C.
What is the InChIKey of 1-[4-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-5-yl]but-3-en-1-ol?
The InChIKey is BWLXRCFSAOVOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-4-5-12(21)13-10(2)20-14(22-13)11-6-8-15(3,9-7-11)16(17,18)19/h4,6-8,12,21H,1,5,9H2,2-3H3.
What are the key properties of 1-[4-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-5-yl]but-3-en-1-ol?
1-[4-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-5-yl]but-3-en-1-ol has a molecular weight of 313.32 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[4-methyl-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazol-5-yl]but-3-en-1-ol is sourced from PubChem (CID 142952075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).