5-chloro-3,5,6-trifluorocyclohexa-1,3-diene-1-carboxylic acid

C7H4ClF3O2 — CID 21294409

IUPAC5-chloro-3,5,6-trifluorocyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(F)=CC(F)(Cl)C1F
InChIInChI=1S/C7H4ClF3O2/c8-7(11)2-3(9)1-4(5(7)10)6(12)13/h1-2,5H,(H,12,13)
InChIKeyXKTXRSUZEVCTHL-UHFFFAOYSA-N
MW212.55 g/mol
LogP2.11
Rot. Bonds1

About 5-chloro-3,5,6-trifluorocyclohexa-1,3-diene-1-carboxylic acid

5-chloro-3,5,6-trifluorocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 21294409) has the molecular formula C7H4ClF3O2 and a molecular weight of 212.55 g/mol. Its IUPAC name is 5-chloro-3,5,6-trifluorocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3,5,6-trifluorocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID21294409
Molecular FormulaC7H4ClF3O2
Molecular Weight212.55 g/mol
Exact Mass211.99
IUPAC Name5-chloro-3,5,6-trifluorocyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=CC(F)=CC(F)(Cl)C1F
InChIInChI=1S/C7H4ClF3O2/c8-7(11)2-3(9)1-4(5(7)10)6(12)13/h1-2,5H,(H,12,13)
InChIKeyXKTXRSUZEVCTHL-UHFFFAOYSA-N
XLogP2.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.55
LogP ≤ 52.11
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 5-chloro-3,5,6-trifluorocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-chloro-3,5,6-trifluorocyclohexa-1,3-diene-1-carboxylic acid (CID 21294409) is 5-chloro-3,5,6-trifluorocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-chloro-3,5,6-trifluorocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-chloro-3,5,6-trifluorocyclohexa-1,3-diene-1-carboxylic acid is O=C(O)C1=CC(F)=CC(F)(Cl)C1F.
What is the InChIKey of 5-chloro-3,5,6-trifluorocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is XKTXRSUZEVCTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3O2/c8-7(11)2-3(9)1-4(5(7)10)6(12)13/h1-2,5H,(H,12,13).
What are the key properties of 5-chloro-3,5,6-trifluorocyclohexa-1,3-diene-1-carboxylic acid?
5-chloro-3,5,6-trifluorocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 212.55 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3,5,6-trifluorocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 21294409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).