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

C13H18F3NO3 — CID 60949183

IUPAC6-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C13H18F3NO3/c1-8(2)17(7-13(14,15)16)11(18)9-5-3-4-6-10(9)12(19)20/h3-4,8-10H,5-7H2,1-2H3,(H,19,20)
InChIKeySKXCSXIGULAXIP-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.45
Rot. Bonds4

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

6-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 60949183) has the molecular formula C13H18F3NO3 and a molecular weight of 293.29 g/mol. Its IUPAC name is 6-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID60949183
Molecular FormulaC13H18F3NO3
Molecular Weight293.29 g/mol
Exact Mass293.12
IUPAC Name6-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)N(CC(F)(F)F)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C13H18F3NO3/c1-8(2)17(7-13(14,15)16)11(18)9-5-3-4-6-10(9)12(19)20/h3-4,8-10H,5-7H2,1-2H3,(H,19,20)
InChIKeySKXCSXIGULAXIP-UHFFFAOYSA-N
XLogP2.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(Propan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4659978
6-(Pyrrolidine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 645904
6-[(Dibutylamino)carbonyl]-3-cyclohexene-1-carboxylic acid
CID 2884884
6-(Pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
6-(Diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 21948
6-(4-Methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 3148332
6-(Azepan-1-ylcarbonyl)cyclohex-3-ene-1-carboxylic acid
CID 4427865
6-[3-(2-Fluoroethyl)-4-methylidenepyrrolidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 22960032
(1S,6R)-6-(2,5-dihydropyrrole-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 44207112
6-(2,2,2-Trifluoroethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 43396579
6-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 55011704
6-[3-(Trifluoromethyl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 60662961

Frequently Asked Questions

What is the IUPAC name of 6-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 60949183) is 6-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(C)N(CC(F)(F)F)C(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SKXCSXIGULAXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO3/c1-8(2)17(7-13(14,15)16)11(18)9-5-3-4-6-10(9)12(19)20/h3-4,8-10H,5-7H2,1-2H3,(H,19,20).
What are the key properties of 6-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 293.29 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 60949183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).