2-[(3-methylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C12H19F3N2O3 — CID 79266181

IUPAC2-[(3-methylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC1CCCC(NC(=O)N(CC(=O)O)CC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c1-8-3-2-4-9(5-8)16-11(20)17(6-10(18)19)7-12(13,14)15/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyPFKQRUGLJXNODK-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.22
Rot. Bonds4

About 2-[(3-methylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(3-methylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79266181) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2-[(3-methylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-methylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79266181
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name2-[(3-methylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC1CCCC(NC(=O)N(CC(=O)O)CC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O3/c1-8-3-2-4-9(5-8)16-11(20)17(6-10(18)19)7-12(13,14)15/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyPFKQRUGLJXNODK-UHFFFAOYSA-N
XLogP2.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.22
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-[carboxymethyl-[(3-methylcyclopentyl)carbamoyl]amino]acetic acid
CID 114548922
2-[(4-ethylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79263936
2-[ethyl-[(3-methylcyclopentyl)carbamoyl]amino]acetic acid
CID 114548741
3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 107481913
2-[(3-methylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257797
3-cyclobutyl-1-propyl-1-(2,2,2-trifluoroethyl)urea
CID 116655133
3-[tert-butyl-[(3-methylcyclohexyl)carbamoyl]amino]propanoic acid
CID 61198387
3-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 66031638
3-[(3-methylcyclohexyl)amino]-3-oxopropanoic acid
CID 62229888
2-[1-cyclopropylbutan-2-ylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266742
2-[(3,5-dimethylcyclohexyl)carbamoyl-ethylamino]acetic acid
CID 64733515

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3-methylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79266181) is 2-[(3-methylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-methylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-methylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is CC1CCCC(NC(=O)N(CC(=O)O)CC(F)(F)F)C1.
What is the InChIKey of 2-[(3-methylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is PFKQRUGLJXNODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-8-3-2-4-9(5-8)16-11(20)17(6-10(18)19)7-12(13,14)15/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(3-methylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-methylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 296.29 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylcyclohexyl)carbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79266181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).