6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C10H12F3NO3 — CID 43396579

IUPAC6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCC(F)(F)F
InChIInChI=1S/C10H12F3NO3/c11-10(12,13)5-14-8(15)6-3-1-2-4-7(6)9(16)17/h1-2,6-7H,3-5H2,(H,14,15)(H,16,17)
InChIKeyMHEHUKOVRHAGDC-UHFFFAOYSA-N
MW251.20 g/mol
LogP1.33
Rot. Bonds3

About 6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 43396579) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is 6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID43396579
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCC(F)(F)F
InChIInChI=1S/C10H12F3NO3/c11-10(12,13)5-14-8(15)6-3-1-2-4-7(6)9(16)17/h1-2,6-7H,3-5H2,(H,14,15)(H,16,17)
InChIKeyMHEHUKOVRHAGDC-UHFFFAOYSA-N
XLogP1.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 51.33
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-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 43396579) is 6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NCC(F)(F)F.
What is the InChIKey of 6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is MHEHUKOVRHAGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO3/c11-10(12,13)5-14-8(15)6-3-1-2-4-7(6)9(16)17/h1-2,6-7H,3-5H2,(H,14,15)(H,16,17).
What are the key properties of 6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 251.20 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2,2-trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 43396579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).