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

C7H6ClFO2 — CID 90024816

IUPAC6-chloro-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(F)Cl
InChIInChI=1S/C7H6ClFO2/c8-7(9)4-2-1-3-5(7)6(10)11/h1-5H,(H,10,11)
InChIKeyHUPAQHGDMHSGFS-UHFFFAOYSA-N
MW176.57 g/mol
LogP1.72
Rot. Bonds1

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

6-chloro-6-fluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 90024816) has the molecular formula C7H6ClFO2 and a molecular weight of 176.57 g/mol. Its IUPAC name is 6-chloro-6-fluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-chloro-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID90024816
Molecular FormulaC7H6ClFO2
Molecular Weight176.57 g/mol
Exact Mass176.00
IUPAC Name6-chloro-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=CC=CC1(F)Cl
InChIInChI=1S/C7H6ClFO2/c8-7(9)4-2-1-3-5(7)6(10)11/h1-5H,(H,10,11)
InChIKeyHUPAQHGDMHSGFS-UHFFFAOYSA-N
XLogP1.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.57
LogP ≤ 51.72
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

(1R)-cyclohexa-2,4-diene-1-carboxylic acid
CID 12625511
Dihydrobenzoic acid
CID 12625499
CID 12625522
CID 12625522
1-Chlorobenzoic acid
CID 54002536
1-Fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 21264421
6-Chloro-3,4,6-trifluorocyclohexa-2,4-diene-1-carboxylic acid
CID 70366334
2-Fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 89391246
6-(Chloromethyl)-1,5-difluorocyclohexa-2,4-diene-1-carboxylic acid
CID 139614420
4-Chloro-1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 139754120
1-Chloro-2-fluorocyclohexa-2,4-diene-1-carboxylic acid
CID 140048073
6-Chloro-3,6-difluorocyclohexa-2,4-diene-1-carboxylic acid
CID 140306105
6-Chloro-1-fluorocyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 141406791

Frequently Asked Questions

What is the IUPAC name of 6-chloro-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-chloro-6-fluorocyclohexa-2,4-diene-1-carboxylic acid (CID 90024816) is 6-chloro-6-fluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-chloro-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-chloro-6-fluorocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=CC=CC1(F)Cl.
What is the InChIKey of 6-chloro-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is HUPAQHGDMHSGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClFO2/c8-7(9)4-2-1-3-5(7)6(10)11/h1-5H,(H,10,11).
What are the key properties of 6-chloro-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
6-chloro-6-fluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 176.57 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-6-fluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 90024816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).