6-(3,3,3-trifluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C11H14F3NO3 — CID 63226613

IUPAC6-(3,3,3-trifluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCCC(F)(F)F
InChIInChI=1S/C11H14F3NO3/c12-11(13,14)5-6-15-9(16)7-3-1-2-4-8(7)10(17)18/h1-2,7-8H,3-6H2,(H,15,16)(H,17,18)
InChIKeyRCNBJYCJSNKJNU-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.72
Rot. Bonds4

About 6-(3,3,3-trifluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(3,3,3-trifluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 63226613) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is 6-(3,3,3-trifluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(3,3,3-trifluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID63226613
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name6-(3,3,3-trifluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCCC(F)(F)F
InChIInChI=1S/C11H14F3NO3/c12-11(13,14)5-6-15-9(16)7-3-1-2-4-8(7)10(17)18/h1-2,7-8H,3-6H2,(H,15,16)(H,17,18)
InChIKeyRCNBJYCJSNKJNU-UHFFFAOYSA-N
XLogP1.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-(3,3,3-trifluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(3,3,3-trifluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 63226613) is 6-(3,3,3-trifluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(3,3,3-trifluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(3,3,3-trifluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NCCC(F)(F)F.
What is the InChIKey of 6-(3,3,3-trifluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is RCNBJYCJSNKJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3/c12-11(13,14)5-6-15-9(16)7-3-1-2-4-8(7)10(17)18/h1-2,7-8H,3-6H2,(H,15,16)(H,17,18).
What are the key properties of 6-(3,3,3-trifluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(3,3,3-trifluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 265.23 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3,3-trifluoropropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 63226613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).