3-bromo-6,6-dimethyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid

C10H10BrF3O2 — CID 170171096

IUPAC3-bromo-6,6-dimethyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C)C(C(F)(F)F)=CC(Br)=CC1C(=O)O
InChIInChI=1S/C10H10BrF3O2/c1-9(2)6(8(15)16)3-5(11)4-7(9)10(12,13)14/h3-4,6H,1-2H3,(H,15,16)
InChIKeySOLCRBHEEIYVOI-UHFFFAOYSA-N
MW299.09 g/mol
LogP3.49
Rot. Bonds1

About 3-bromo-6,6-dimethyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid

3-bromo-6,6-dimethyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 170171096) has the molecular formula C10H10BrF3O2 and a molecular weight of 299.09 g/mol. Its IUPAC name is 3-bromo-6,6-dimethyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-bromo-6,6-dimethyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID170171096
Molecular FormulaC10H10BrF3O2
Molecular Weight299.09 g/mol
Exact Mass297.98
IUPAC Name3-bromo-6,6-dimethyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C)C(C(F)(F)F)=CC(Br)=CC1C(=O)O
InChIInChI=1S/C10H10BrF3O2/c1-9(2)6(8(15)16)3-5(11)4-7(9)10(12,13)14/h3-4,6H,1-2H3,(H,15,16)
InChIKeySOLCRBHEEIYVOI-UHFFFAOYSA-N
XLogP3.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.09
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 15575046
6-Ethyl-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
CID 21180539
trans-(1R,3R)-3-[(E)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 22820053
3-[(E)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 23372239
trans-(1R,3R)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 53826997
3-(2-Bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 53826998
cis-(1R,3S)-3-(2-bromo-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 53826999
6-Ethyl-4,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
CID 67069679
6-Ethyl-5,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
CID 69371000
6-Bromo-3,4,6-trifluoro-5-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 70108656
cis-(1R,3S)-3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88520707
(1S,3R)-3-[(Z)-2-bromo-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88520708

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6,6-dimethyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3-bromo-6,6-dimethyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 170171096) is 3-bromo-6,6-dimethyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3-bromo-6,6-dimethyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3-bromo-6,6-dimethyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is CC1(C)C(C(F)(F)F)=CC(Br)=CC1C(=O)O.
What is the InChIKey of 3-bromo-6,6-dimethyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is SOLCRBHEEIYVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3O2/c1-9(2)6(8(15)16)3-5(11)4-7(9)10(12,13)14/h3-4,6H,1-2H3,(H,15,16).
What are the key properties of 3-bromo-6,6-dimethyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
3-bromo-6,6-dimethyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 299.09 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6,6-dimethyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 170171096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).