1-chloro-5-fluorocyclohexa-2,4-diene-1-carboxylic acid

C7H6ClFO2 — CID 141483693

IUPAC1-chloro-5-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(Cl)C=CC=C(F)C1
InChIInChI=1S/C7H6ClFO2/c8-7(6(10)11)3-1-2-5(9)4-7/h1-3H,4H2,(H,10,11)
InChIKeyLDXNEGTUQDCNCI-UHFFFAOYSA-N
MW176.57 g/mol
LogP1.86
Rot. Bonds1

About 1-chloro-5-fluorocyclohexa-2,4-diene-1-carboxylic acid

1-chloro-5-fluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 141483693) has the molecular formula C7H6ClFO2 and a molecular weight of 176.57 g/mol. Its IUPAC name is 1-chloro-5-fluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-chloro-5-fluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID141483693
Molecular FormulaC7H6ClFO2
Molecular Weight176.57 g/mol
Exact Mass176.00
IUPAC Name1-chloro-5-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(Cl)C=CC=C(F)C1
InChIInChI=1S/C7H6ClFO2/c8-7(6(10)11)3-1-2-5(9)4-7/h1-3H,4H2,(H,10,11)
InChIKeyLDXNEGTUQDCNCI-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
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 1-chloro-5-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-chloro-5-fluorocyclohexa-2,4-diene-1-carboxylic acid (CID 141483693) is 1-chloro-5-fluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-chloro-5-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-chloro-5-fluorocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(Cl)C=CC=C(F)C1.
What is the InChIKey of 1-chloro-5-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is LDXNEGTUQDCNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClFO2/c8-7(6(10)11)3-1-2-5(9)4-7/h1-3H,4H2,(H,10,11).
What are the key properties of 1-chloro-5-fluorocyclohexa-2,4-diene-1-carboxylic acid?
1-chloro-5-fluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 176.57 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-fluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 141483693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).