6-bromo-3,4,6-trifluoro-5-methylcyclohexa-2,4-diene-1-carboxylic acid

C8H6BrF3O2 — CID 70108656

IUPAC6-bromo-3,4,6-trifluoro-5-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=C(F)C(F)=CC(C(=O)O)C1(F)Br
InChIInChI=1S/C8H6BrF3O2/c1-3-6(11)5(10)2-4(7(13)14)8(3,9)12/h2,4H,1H3,(H,13,14)
InChIKeyACPSRCNXVQPAQH-UHFFFAOYSA-N
MW271.03 g/mol
LogP2.86
Rot. Bonds1

About 6-bromo-3,4,6-trifluoro-5-methylcyclohexa-2,4-diene-1-carboxylic acid

6-bromo-3,4,6-trifluoro-5-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70108656) has the molecular formula C8H6BrF3O2 and a molecular weight of 271.03 g/mol. Its IUPAC name is 6-bromo-3,4,6-trifluoro-5-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3,4,6-trifluoro-5-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70108656
Molecular FormulaC8H6BrF3O2
Molecular Weight271.03 g/mol
Exact Mass269.95
IUPAC Name6-bromo-3,4,6-trifluoro-5-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=C(F)C(F)=CC(C(=O)O)C1(F)Br
InChIInChI=1S/C8H6BrF3O2/c1-3-6(11)5(10)2-4(7(13)14)8(3,9)12/h2,4H,1H3,(H,13,14)
InChIKeyACPSRCNXVQPAQH-UHFFFAOYSA-N
XLogP2.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.03
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-3,6-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 151634869
2-(4-Bromo-6,6-difluorocyclohexa-2,4-dien-1-yl)propanoic acid
CID 151996118
2-(3-Bromo-5-fluoro-3,6-dimethylcyclohexa-1,5-dien-1-yl)acetic acid
CID 163958944
5-Bromo-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 166870539
3-Bromo-6,6-dimethyl-5-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 170171096
1-Bromo-5,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 152320641
1-Bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 156564817
4-Bromo-5-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 167238726
(4E)-4-(2-bromocyclohex-2-en-1-ylidene)-2-methylpentanoic acid
CID 12173560

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,4,6-trifluoro-5-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-bromo-3,4,6-trifluoro-5-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 70108656) is 6-bromo-3,4,6-trifluoro-5-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-bromo-3,4,6-trifluoro-5-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-bromo-3,4,6-trifluoro-5-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1=C(F)C(F)=CC(C(=O)O)C1(F)Br.
What is the InChIKey of 6-bromo-3,4,6-trifluoro-5-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is ACPSRCNXVQPAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O2/c1-3-6(11)5(10)2-4(7(13)14)8(3,9)12/h2,4H,1H3,(H,13,14).
What are the key properties of 6-bromo-3,4,6-trifluoro-5-methylcyclohexa-2,4-diene-1-carboxylic acid?
6-bromo-3,4,6-trifluoro-5-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 271.03 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,4,6-trifluoro-5-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70108656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).