4-bromo-6-methyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid

C9H8BrF3O2 — CID 150325625

IUPAC4-bromo-6-methyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(F)(F)F)C=C(Br)C=CC1C(=O)O
InChIInChI=1S/C9H8BrF3O2/c1-8(9(11,12)13)4-5(10)2-3-6(8)7(14)15/h2-4,6H,1H3,(H,14,15)
InChIKeyGOOSNBTWBREMGY-UHFFFAOYSA-N
MW285.06 g/mol
LogP3.10
Rot. Bonds1

About 4-bromo-6-methyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid

4-bromo-6-methyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 150325625) has the molecular formula C9H8BrF3O2 and a molecular weight of 285.06 g/mol. Its IUPAC name is 4-bromo-6-methyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-bromo-6-methyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID150325625
Molecular FormulaC9H8BrF3O2
Molecular Weight285.06 g/mol
Exact Mass283.97
IUPAC Name4-bromo-6-methyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(F)(F)F)C=C(Br)C=CC1C(=O)O
InChIInChI=1S/C9H8BrF3O2/c1-8(9(11,12)13)4-5(10)2-3-6(8)7(14)15/h2-4,6H,1H3,(H,14,15)
InChIKeyGOOSNBTWBREMGY-UHFFFAOYSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.06
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-bromo-6-methyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid 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-(Bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 66982269
6-Bromo-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
CID 67053550
6-Fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67238037
6-methyl-6-[(E)-3,3,3-trifluoroprop-1-enyl]cyclohexa-2,4-diene-1-carboxylic acid
CID 69323601
2,6-Difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 90119438
1-(1,1,1-Trifluoropropan-2-yl)cyclohexa-2,4-diene-1-carboxylic acid
CID 90345288
2-Fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 149688856
4-Bromo-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 150030745
4-Fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 150960154
6-Bromo-4-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 151124282
4-Bromo-3,6-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 151634869
5-Fluoro-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 151919545

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-bromo-6-methyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 150325625) is 4-bromo-6-methyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-bromo-6-methyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-bromo-6-methyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is CC1(C(F)(F)F)C=C(Br)C=CC1C(=O)O.
What is the InChIKey of 4-bromo-6-methyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is GOOSNBTWBREMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O2/c1-8(9(11,12)13)4-5(10)2-3-6(8)7(14)15/h2-4,6H,1H3,(H,14,15).
What are the key properties of 4-bromo-6-methyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
4-bromo-6-methyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 285.06 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 150325625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).