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

C8H7BrF2O2 — CID 145304626

IUPAC6-bromo-2-(difluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C(C(F)F)=CC=CC1Br
InChIInChI=1S/C8H7BrF2O2/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,5-7H,(H,12,13)
InChIKeyAOCUCNMEVVUXBB-UHFFFAOYSA-N
MW253.04 g/mol
LogP2.21
Rot. Bonds2

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

6-bromo-2-(difluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 145304626) has the molecular formula C8H7BrF2O2 and a molecular weight of 253.04 g/mol. Its IUPAC name is 6-bromo-2-(difluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-(difluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID145304626
Molecular FormulaC8H7BrF2O2
Molecular Weight253.04 g/mol
Exact Mass251.96
IUPAC Name6-bromo-2-(difluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C(C(F)F)=CC=CC1Br
InChIInChI=1S/C8H7BrF2O2/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,5-7H,(H,12,13)
InChIKeyAOCUCNMEVVUXBB-UHFFFAOYSA-N
XLogP2.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.04
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(difluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-bromo-2-(difluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 145304626) is 6-bromo-2-(difluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-bromo-2-(difluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-bromo-2-(difluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C(C(F)F)=CC=CC1Br.
What is the InChIKey of 6-bromo-2-(difluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is AOCUCNMEVVUXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF2O2/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,5-7H,(H,12,13).
What are the key properties of 6-bromo-2-(difluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
6-bromo-2-(difluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 253.04 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(difluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 145304626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).