2-[(4-ethylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C13H21F3N2O3 — CID 79263936

IUPAC2-[(4-ethylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCC1CCC(NC(=O)N(CC(=O)O)CC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O3/c1-2-9-3-5-10(6-4-9)17-12(21)18(7-11(19)20)8-13(14,15)16/h9-10H,2-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyKVZRRUGKFUPALT-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.61
Rot. Bonds5

About 2-[(4-ethylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4-ethylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79263936) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2-[(4-ethylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-ethylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79263936
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name2-[(4-ethylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCC1CCC(NC(=O)N(CC(=O)O)CC(F)(F)F)CC1
InChIInChI=1S/C13H21F3N2O3/c1-2-9-3-5-10(6-4-9)17-12(21)18(7-11(19)20)8-13(14,15)16/h9-10H,2-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyKVZRRUGKFUPALT-UHFFFAOYSA-N
XLogP2.61
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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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Related Compounds

2-[(3-methylcyclobutyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 113364245
2-[1-cyclopropylbutan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266742
2-[(3-methylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266181
2-[cyclopropylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258875
3-cyclobutyl-1-propyl-1-(2,2,2-trifluoroethyl)urea
CID 116655133
3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 66031638
2-[(4-propylcyclohexyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283048
2-[[cyclopropylmethyl(methyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266036
2-[2-cyclohexylethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263691
2-[1-azabicyclo[2.2.2]octan-3-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263439
1-(4-ethylcyclohexyl)-3-(2,2,2-trifluoroethyl)urea
CID 113225883
2-[(4-ethylpiperidine-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 114429250

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-ethylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79263936) is 2-[(4-ethylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-ethylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-ethylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is CCC1CCC(NC(=O)N(CC(=O)O)CC(F)(F)F)CC1.
What is the InChIKey of 2-[(4-ethylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is KVZRRUGKFUPALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-2-9-3-5-10(6-4-9)17-12(21)18(7-11(19)20)8-13(14,15)16/h9-10H,2-8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-[(4-ethylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-ethylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 310.32 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79263936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).