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

C8H6BrF3O3 — CID 66925551

IUPAC6-bromo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(Br)OC(F)(F)F
InChIInChI=1S/C8H6BrF3O3/c9-7(15-8(10,11)12)4-2-1-3-5(7)6(13)14/h1-5H,(H,13,14)
InChIKeyPGODHSKYTZPDBL-UHFFFAOYSA-N
MW287.03 g/mol
LogP2.44
Rot. Bonds2

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

6-bromo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 66925551) has the molecular formula C8H6BrF3O3 and a molecular weight of 287.03 g/mol. Its IUPAC name is 6-bromo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID66925551
Molecular FormulaC8H6BrF3O3
Molecular Weight287.03 g/mol
Exact Mass285.95
IUPAC Name6-bromo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(Br)OC(F)(F)F
InChIInChI=1S/C8H6BrF3O3/c9-7(15-8(10,11)12)4-2-1-3-5(7)6(13)14/h1-5H,(H,13,14)
InChIKeyPGODHSKYTZPDBL-UHFFFAOYSA-N
XLogP2.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.03
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Bromo-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 57347902
6-Bromo-4-hydroxy-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 146283594
6-Bromo-4-hydroxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 146283614
1-Bromo-3-fluoro-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 174605995
6-Bromo-3-fluoro-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 175287930
5-Bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 151628902
6-Iodo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 151946042
6-Bromo-6-propoxycyclohexa-2,4-diene-1-carboxylic acid
CID 69538020
6-Bromo-6-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 150489755

Frequently Asked Questions

What is the IUPAC name of 6-bromo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-bromo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid (CID 66925551) is 6-bromo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-bromo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-bromo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC=CC1(Br)OC(F)(F)F.
What is the InChIKey of 6-bromo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is PGODHSKYTZPDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O3/c9-7(15-8(10,11)12)4-2-1-3-5(7)6(13)14/h1-5H,(H,13,14).
What are the key properties of 6-bromo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid?
6-bromo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 287.03 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-6-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 66925551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).