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

C13H21F3N2O3 — CID 115442989

IUPAC4-methyl-1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)N(C)CC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C13H21F3N2O3/c1-9-3-5-12(6-4-9,10(19)20)7-17-11(21)18(2)8-13(14,15)16/h9H,3-8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyUTWOFFQAGFVVAH-UHFFFAOYSA-N
MW310.32 g/mol
LogP2.47
Rot. Bonds4

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

4-methyl-1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115442989) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 4-methyl-1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115442989
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name4-methyl-1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)N(C)CC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C13H21F3N2O3/c1-9-3-5-12(6-4-9,10(19)20)7-17-11(21)18(2)8-13(14,15)16/h9H,3-8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyUTWOFFQAGFVVAH-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115443056
1-[[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115451479
1-[[(3-amino-3-methylbutanoyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442563
1-[[3-(dimethylamino)propanoylamino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115441031
1-[[[ethyl(2-hydroxyethyl)carbamoyl]amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442992
4-methyl-1-[(2,2,2-trifluoroethylsulfamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 114806894
1-[[[cyclopropylmethyl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436769
1-[[[ethyl(methyl)carbamoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445339
1-[[(1-aminocyclopentanecarbonyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115442649
1-[[(2-acetamidoacetyl)amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 113310356
N-[[1-(2-chloroacetyl)-4-methylcyclohexyl]methyl]-2,2,2-trifluoroacetamide
CID 104701808
1-[[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-4-methylcyclohexane-1-carboxylic acid
CID 103930383

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 115442989) is 4-methyl-1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid is CC1CCC(CNC(=O)N(C)CC(F)(F)F)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is UTWOFFQAGFVVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-9-3-5-12(6-4-9,10(19)20)7-17-11(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-methyl-1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-methyl-1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 310.32 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115442989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).