3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid

C13H20F3NO4 — CID 61291265

IUPAC3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)CCOCC(F)(F)F)(C(=O)O)C1
InChIInChI=1S/C13H20F3NO4/c1-9-3-2-5-12(7-9,11(19)20)17-10(18)4-6-21-8-13(14,15)16/h9H,2-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyDMZAWBRMZKEQNE-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.11
Rot. Bonds6

About 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid

3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 61291265) has the molecular formula C13H20F3NO4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID61291265
Molecular FormulaC13H20F3NO4
Molecular Weight311.30 g/mol
Exact Mass311.13
IUPAC Name3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)CCOCC(F)(F)F)(C(=O)O)C1
InChIInChI=1S/C13H20F3NO4/c1-9-3-2-5-12(7-9,11(19)20)17-10(18)4-6-21-8-13(14,15)16/h9H,2-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyDMZAWBRMZKEQNE-UHFFFAOYSA-N
XLogP2.11
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid (CID 61291265) is 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid is CC1CCCC(NC(=O)CCOCC(F)(F)F)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is DMZAWBRMZKEQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO4/c1-9-3-2-5-12(7-9,11(19)20)17-10(18)4-6-21-8-13(14,15)16/h9H,2-8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid?
3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 311.30 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61291265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).