1,5,6-trichloro-4-fluorocyclohexa-2,4-diene-1-carboxylic acid

C7H4Cl3FO2 — CID 139660784

IUPAC1,5,6-trichloro-4-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(Cl)C=CC(F)=C(Cl)C1Cl
InChIInChI=1S/C7H4Cl3FO2/c8-4-3(11)1-2-7(10,5(4)9)6(12)13/h1-2,5H,(H,12,13)
InChIKeyBWHPWBLUZYKWDS-UHFFFAOYSA-N
MW245.46 g/mol
LogP2.65
Rot. Bonds1

About 1,5,6-trichloro-4-fluorocyclohexa-2,4-diene-1-carboxylic acid

1,5,6-trichloro-4-fluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 139660784) has the molecular formula C7H4Cl3FO2 and a molecular weight of 245.46 g/mol. Its IUPAC name is 1,5,6-trichloro-4-fluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,5,6-trichloro-4-fluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID139660784
Molecular FormulaC7H4Cl3FO2
Molecular Weight245.46 g/mol
Exact Mass243.93
IUPAC Name1,5,6-trichloro-4-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1(Cl)C=CC(F)=C(Cl)C1Cl
InChIInChI=1S/C7H4Cl3FO2/c8-4-3(11)1-2-7(10,5(4)9)6(12)13/h1-2,5H,(H,12,13)
InChIKeyBWHPWBLUZYKWDS-UHFFFAOYSA-N
XLogP2.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.46
LogP ≤ 52.65
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 1,5,6-trichloro-4-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,5,6-trichloro-4-fluorocyclohexa-2,4-diene-1-carboxylic acid (CID 139660784) is 1,5,6-trichloro-4-fluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,5,6-trichloro-4-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,5,6-trichloro-4-fluorocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1(Cl)C=CC(F)=C(Cl)C1Cl.
What is the InChIKey of 1,5,6-trichloro-4-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is BWHPWBLUZYKWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Cl3FO2/c8-4-3(11)1-2-7(10,5(4)9)6(12)13/h1-2,5H,(H,12,13).
What are the key properties of 1,5,6-trichloro-4-fluorocyclohexa-2,4-diene-1-carboxylic acid?
1,5,6-trichloro-4-fluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 245.46 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-trichloro-4-fluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 139660784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).