6-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C11H14F3NO3 — CID 60891176

IUPAC6-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C11H14F3NO3/c1-15(6-11(12,13)14)9(16)7-4-2-3-5-8(7)10(17)18/h2-3,7-8H,4-6H2,1H3,(H,17,18)
InChIKeyRRHLQVUGOUUIMR-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.67
Rot. Bonds3

About 6-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 60891176) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is 6-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID60891176
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name6-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C11H14F3NO3/c1-15(6-11(12,13)14)9(16)7-4-2-3-5-8(7)10(17)18/h2-3,7-8H,4-6H2,1H3,(H,17,18)
InChIKeyRRHLQVUGOUUIMR-UHFFFAOYSA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.67
H-Bond Donors ≤ 51
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-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 60891176) is 6-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CN(CC(F)(F)F)C(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is RRHLQVUGOUUIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3/c1-15(6-11(12,13)14)9(16)7-4-2-3-5-8(7)10(17)18/h2-3,7-8H,4-6H2,1H3,(H,17,18).
What are the key properties of 6-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 265.23 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 60891176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).