6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylic acid

C7H6BrFO2 — CID 67355463

IUPAC6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(F)Br
InChIInChI=1S/C7H6BrFO2/c8-7(9)4-2-1-3-5(7)6(10)11/h1-5H,(H,10,11)
InChIKeyMLICWUUKANGDTQ-UHFFFAOYSA-N
MW221.03 g/mol
LogP1.87
Rot. Bonds1

About 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylic acid

6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67355463) has the molecular formula C7H6BrFO2 and a molecular weight of 221.03 g/mol. Its IUPAC name is 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67355463
Molecular FormulaC7H6BrFO2
Molecular Weight221.03 g/mol
Exact Mass219.95
IUPAC Name6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(F)Br
InChIInChI=1S/C7H6BrFO2/c8-7(9)4-2-1-3-5(7)6(10)11/h1-5H,(H,10,11)
InChIKeyMLICWUUKANGDTQ-UHFFFAOYSA-N
XLogP1.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.03
LogP ≤ 51.87
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

CID 12625522
CID 12625522
2-Bromo-2-iodobenzoic acid
CID 69625177
1-Fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 21264421
1-(Bromomethyl)-5-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 66982269
6-Bromo-2,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
CID 67053550
2-Fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 89391246
3-Bromo-1,4,5-trifluorocyclohexa-2,4-diene-1-carboxylic acid
CID 141005413
1,6-Difluorocyclohexa-2,4-diene-1-carboxylic acid
CID 142642037
6-Bromo-2-(difluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 145304626
4-Bromo-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 150030745
1,3-Difluorocyclohexa-2,4-diene-1-carboxylic acid
CID 150162452
6-Bromo-4-fluoro-1-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 151124282

Frequently Asked Questions

What is the IUPAC name of 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylic acid (CID 67355463) is 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC=CC1(F)Br.
What is the InChIKey of 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is MLICWUUKANGDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrFO2/c8-7(9)4-2-1-3-5(7)6(10)11/h1-5H,(H,10,11).
What are the key properties of 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 221.03 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-6-fluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67355463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).