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

C13H21F3N2O3 — CID 79263925

IUPAC2-[[methyl-(3-methylcyclohexyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC1CCCC(N(C)C(=O)N(CC(=O)O)CC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-9-4-3-5-10(6-9)17(2)12(21)18(7-11(19)20)8-13(14,15)16/h9-10H,3-8H2,1-2H3,(H,19,20)
InChIKeyNOBDQGGSTXYBJB-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.57
Rot. Bonds4

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

2-[[methyl-(3-methylcyclohexyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79263925) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2-[[methyl-(3-methylcyclohexyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[methyl-(3-methylcyclohexyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79263925
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name2-[[methyl-(3-methylcyclohexyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC1CCCC(N(C)C(=O)N(CC(=O)O)CC(F)(F)F)C1
InChIInChI=1S/C13H21F3N2O3/c1-9-4-3-5-10(6-9)17(2)12(21)18(7-11(19)20)8-13(14,15)16/h9-10H,3-8H2,1-2H3,(H,19,20)
InChIKeyNOBDQGGSTXYBJB-UHFFFAOYSA-N
XLogP2.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-(3-methylcyclohexyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[methyl-(3-methylcyclohexyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79263925) is 2-[[methyl-(3-methylcyclohexyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[methyl-(3-methylcyclohexyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[methyl-(3-methylcyclohexyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is CC1CCCC(N(C)C(=O)N(CC(=O)O)CC(F)(F)F)C1.
What is the InChIKey of 2-[[methyl-(3-methylcyclohexyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is NOBDQGGSTXYBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-9-4-3-5-10(6-9)17(2)12(21)18(7-11(19)20)8-13(14,15)16/h9-10H,3-8H2,1-2H3,(H,19,20).
What are the key properties of 2-[[methyl-(3-methylcyclohexyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[methyl-(3-methylcyclohexyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 310.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-(3-methylcyclohexyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79263925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).