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

C14H20F3NO3 — CID 60949702

IUPAC6-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CN(CC(F)(F)F)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C14H20F3NO3/c1-9(2)7-18(8-14(15,16)17)12(19)10-5-3-4-6-11(10)13(20)21/h3-4,9-11H,5-8H2,1-2H3,(H,20,21)
InChIKeyVFJSSONDAONYTD-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.70
Rot. Bonds5

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

6-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 60949702) has the molecular formula C14H20F3NO3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 6-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID60949702
Molecular FormulaC14H20F3NO3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC Name6-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CN(CC(F)(F)F)C(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C14H20F3NO3/c1-9(2)7-18(8-14(15,16)17)12(19)10-5-3-4-6-11(10)13(20)21/h3-4,9-11H,5-8H2,1-2H3,(H,20,21)
InChIKeyVFJSSONDAONYTD-UHFFFAOYSA-N
XLogP2.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.70
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-{[(2-Ethylhexyl)amino]carbonyl}-3-cyclohexene-1-carboxylic acid
CID 2932169
6-(Diethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 21948
6-(4-Methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 3148332
(4aS,8R,8aS)-2-butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
CID 59529042
2-Butyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxylic acid
CID 24867911
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

Frequently Asked Questions

What is the IUPAC name of 6-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 60949702) is 6-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(C)CN(CC(F)(F)F)C(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VFJSSONDAONYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO3/c1-9(2)7-18(8-14(15,16)17)12(19)10-5-3-4-6-11(10)13(20)21/h3-4,9-11H,5-8H2,1-2H3,(H,20,21).
What are the key properties of 6-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methylpropyl(2,2,2-trifluoroethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 60949702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).