4-methyl-4-phenyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid

C15H13F3O2 — CID 152749460

IUPAC4-methyl-4-phenyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1(c2ccccc2)C=CC(C(=O)O)=CC1C(F)(F)F
InChIInChI=1S/C15H13F3O2/c1-14(11-5-3-2-4-6-11)8-7-10(13(19)20)9-12(14)15(16,17)18/h2-9,12H,1H3,(H,19,20)
InChIKeyHXUCWSFURLFYNH-UHFFFAOYSA-N
MW282.26 g/mol
LogP3.70
Rot. Bonds2

About 4-methyl-4-phenyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid

4-methyl-4-phenyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 152749460) has the molecular formula C15H13F3O2 and a molecular weight of 282.26 g/mol. Its IUPAC name is 4-methyl-4-phenyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-4-phenyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID152749460
Molecular FormulaC15H13F3O2
Molecular Weight282.26 g/mol
Exact Mass282.09
IUPAC Name4-methyl-4-phenyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1(c2ccccc2)C=CC(C(=O)O)=CC1C(F)(F)F
InChIInChI=1S/C15H13F3O2/c1-14(11-5-3-2-4-6-11)8-7-10(13(19)20)9-12(14)15(16,17)18/h2-9,12H,1H3,(H,19,20)
InChIKeyHXUCWSFURLFYNH-UHFFFAOYSA-N
XLogP3.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-methoxy-4-phenylcyclohexa-1,5-diene-1-carboxylic acid
CID 152749301
methyl 1-fluoro-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylate
CID 170991837
4-oxo-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid
CID 150302455
4,4-dihydroxy-3-propan-2-ylcyclohexa-1,5-diene-1-carboxylic acid
CID 89438533
3-methyl-3-phenyl-2H-furan-2-carboxamide
CID 67702326
1-(9b-methyl-4aH-dibenzofuran-3-yl)ethanone
CID 170228892
4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 86610496
(3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 118917157
5-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)imidazolidine-2,4-dione
CID 59370424
(6-methyl-7-thiabicyclo[4.1.0]hepta-2,4-dien-3-yl)-phenylmethanone
CID 175540001
4-tert-butyl-3-methyl-4-phenylcyclohexa-1,5-dien-1-ol
CID 154338193
cyclodecapentaenecarboxylic acid;methane
CID 162272407

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-phenyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-methyl-4-phenyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid (CID 152749460) is 4-methyl-4-phenyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-methyl-4-phenyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-methyl-4-phenyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid is CC1(c2ccccc2)C=CC(C(=O)O)=CC1C(F)(F)F.
What is the InChIKey of 4-methyl-4-phenyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is HXUCWSFURLFYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O2/c1-14(11-5-3-2-4-6-11)8-7-10(13(19)20)9-12(14)15(16,17)18/h2-9,12H,1H3,(H,19,20).
What are the key properties of 4-methyl-4-phenyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid?
4-methyl-4-phenyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-phenyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 152749460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).