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

C8H6BrF3O2 — CID 166870539

IUPAC5-bromo-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(C(F)(F)F)C=C(Br)C1
InChIInChI=1S/C8H6BrF3O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1,3-4H,2H2,(H,13,14)
InChIKeyQDOPDTVAZGCZQD-UHFFFAOYSA-N
MW271.03 g/mol
LogP2.86
Rot. Bonds1

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

5-bromo-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 166870539) has the molecular formula C8H6BrF3O2 and a molecular weight of 271.03 g/mol. Its IUPAC name is 5-bromo-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-bromo-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID166870539
Molecular FormulaC8H6BrF3O2
Molecular Weight271.03 g/mol
Exact Mass269.95
IUPAC Name5-bromo-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(C(F)(F)F)C=C(Br)C1
InChIInChI=1S/C8H6BrF3O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1,3-4H,2H2,(H,13,14)
InChIKeyQDOPDTVAZGCZQD-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

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Related Compounds

6-Bromo-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
CID 67053550
6-Bromo-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 67355463
6-Bromo-3,4,6-trifluoro-5-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 70108656
3-Bromo-1,4,5-trifluorocyclohexa-2,4-diene-1-carboxylic acid
CID 141005413
6-Bromo-2-(difluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 145304626
6-Bromo-4-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 146283614
4-Bromo-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 150030745
4-Bromo-6-methyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 150325625
4-Bromo-3,6-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 151634869
6-(1,1,1,3,3,3-Hexafluoropropan-2-ylidene)cyclohexa-2,4-diene-1-carboxylic acid
CID 151687427
6,6-Difluoro-3,4-bis(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 152388027
1,6-Dibromo-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 153732186

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 5-bromo-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 166870539) is 5-bromo-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 5-bromo-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 5-bromo-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=C(C(F)(F)F)C=C(Br)C1.
What is the InChIKey of 5-bromo-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is QDOPDTVAZGCZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1,3-4H,2H2,(H,13,14).
What are the key properties of 5-bromo-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
5-bromo-3-(trifluoromethyl)cyclohexa-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 5-bromo-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 166870539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).