6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C12H16F3NO4 — CID 63828896

IUPAC6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C12H16F3NO4/c13-12(14,15)7-20-6-5-16-10(17)8-3-1-2-4-9(8)11(18)19/h1-2,8-9H,3-7H2,(H,16,17)(H,18,19)
InChIKeySVYTWEYRGGJAGQ-UHFFFAOYSA-N
MW295.26 g/mol
LogP1.35
Rot. Bonds6

About 6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 63828896) has the molecular formula C12H16F3NO4 and a molecular weight of 295.26 g/mol. Its IUPAC name is 6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID63828896
Molecular FormulaC12H16F3NO4
Molecular Weight295.26 g/mol
Exact Mass295.10
IUPAC Name6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C12H16F3NO4/c13-12(14,15)7-20-6-5-16-10(17)8-3-1-2-4-9(8)11(18)19/h1-2,8-9H,3-7H2,(H,16,17)(H,18,19)
InChIKeySVYTWEYRGGJAGQ-UHFFFAOYSA-N
XLogP1.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978794
6-(2-carbamoyloxyethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 83202392
cis-(1S,3R)-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114092359
(1S,6R)-6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 114171113
6-[3-(2-hydroxyethoxy)propylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 106305133
2-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]cyclopropane-1-carboxamide
CID 78858799
6-[(3-methoxy-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 43222523
6-(3-carboxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 54868731
(1R,6R)-6-[(3-amino-3-oxopropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93241610
(1S,6R)-6-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93356353
6-[(2-methoxy-2-methylpropyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 113257190
6-(pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 63828896) is 6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NCCOCC(F)(F)F.
What is the InChIKey of 6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SVYTWEYRGGJAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO4/c13-12(14,15)7-20-6-5-16-10(17)8-3-1-2-4-9(8)11(18)19/h1-2,8-9H,3-7H2,(H,16,17)(H,18,19).
What are the key properties of 6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 295.26 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 63828896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).