4-ethyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid

C13H21F3N2O3 — CID 61205876

IUPAC4-ethyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)N(C)CC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C13H21F3N2O3/c1-3-9-4-6-12(7-5-9,10(19)20)17-11(21)18(2)8-13(14,15)16/h9H,3-8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyGZUGCEQMBJOEMK-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.61
Rot. Bonds4

About 4-ethyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid

4-ethyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 61205876) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 4-ethyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID61205876
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name4-ethyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)N(C)CC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C13H21F3N2O3/c1-3-9-4-6-12(7-5-9,10(19)20)17-11(21)18(2)8-13(14,15)16/h9H,3-8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyGZUGCEQMBJOEMK-UHFFFAOYSA-N
XLogP2.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid (CID 61205876) is 4-ethyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid is CCC1CCC(NC(=O)N(C)CC(F)(F)F)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is GZUGCEQMBJOEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-3-9-4-6-12(7-5-9,10(19)20)17-11(21)18(2)8-13(14,15)16/h9H,3-8H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 4-ethyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
4-ethyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61205876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).