2,2,6,6-tetrafluorocyclohex-3-ene-1-carboxylic acid

C7H6F4O2 — CID 151372001

IUPAC2,2,6,6-tetrafluorocyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1C(F)(F)C=CCC1(F)F
InChIInChI=1S/C7H6F4O2/c8-6(9)2-1-3-7(10,11)4(6)5(12)13/h1-2,4H,3H2,(H,12,13)
InChIKeyOQQDKHFUBWVVIS-UHFFFAOYSA-N
MW198.11 g/mol
LogP1.92
Rot. Bonds1

About 2,2,6,6-tetrafluorocyclohex-3-ene-1-carboxylic acid

2,2,6,6-tetrafluorocyclohex-3-ene-1-carboxylic acid (PubChem CID 151372001) has the molecular formula C7H6F4O2 and a molecular weight of 198.11 g/mol. Its IUPAC name is 2,2,6,6-tetrafluorocyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name2,2,6,6-tetrafluorocyclohex-3-ene-1-carboxylic acid
PubChem CID151372001
Molecular FormulaC7H6F4O2
Molecular Weight198.11 g/mol
Exact Mass198.03
IUPAC Name2,2,6,6-tetrafluorocyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1C(F)(F)C=CCC1(F)F
InChIInChI=1S/C7H6F4O2/c8-6(9)2-1-3-7(10,11)4(6)5(12)13/h1-2,4H,3H2,(H,12,13)
InChIKeyOQQDKHFUBWVVIS-UHFFFAOYSA-N
XLogP1.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.11
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,6,6-tetrafluorocyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 2,2,6,6-tetrafluorocyclohex-3-ene-1-carboxylic acid (CID 151372001) is 2,2,6,6-tetrafluorocyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 2,2,6,6-tetrafluorocyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 2,2,6,6-tetrafluorocyclohex-3-ene-1-carboxylic acid is O=C(O)C1C(F)(F)C=CCC1(F)F.
What is the InChIKey of 2,2,6,6-tetrafluorocyclohex-3-ene-1-carboxylic acid?
The InChIKey is OQQDKHFUBWVVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F4O2/c8-6(9)2-1-3-7(10,11)4(6)5(12)13/h1-2,4H,3H2,(H,12,13).
What are the key properties of 2,2,6,6-tetrafluorocyclohex-3-ene-1-carboxylic acid?
2,2,6,6-tetrafluorocyclohex-3-ene-1-carboxylic acid has a molecular weight of 198.11 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6,6-tetrafluorocyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 151372001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).