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

C12H19F3N2O3 — CID 61295212

IUPAC3-methyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)N(C)CC(F)(F)F)(C(=O)O)C1
InChIInChI=1S/C12H19F3N2O3/c1-8-4-3-5-11(6-8,9(18)19)16-10(20)17(2)7-12(13,14)15/h8H,3-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyGZOQEIJHCAHLRA-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.22
Rot. Bonds3

About 3-methyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid

3-methyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 61295212) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-methyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID61295212
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name3-methyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)N(C)CC(F)(F)F)(C(=O)O)C1
InChIInChI=1S/C12H19F3N2O3/c1-8-4-3-5-11(6-8,9(18)19)16-10(20)17(2)7-12(13,14)15/h8H,3-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyGZOQEIJHCAHLRA-UHFFFAOYSA-N
XLogP2.22
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid (CID 61295212) is 3-methyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid is CC1CCCC(NC(=O)N(C)CC(F)(F)F)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is GZOQEIJHCAHLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-8-4-3-5-11(6-8,9(18)19)16-10(20)17(2)7-12(13,14)15/h8H,3-7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3-methyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid?
3-methyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61295212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).