1-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylcyclohexane-1-carboxylic acid

C13H21F2NO4 — CID 103205913

IUPAC1-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)CCOCC(F)F)(C(=O)O)C1
InChIInChI=1S/C13H21F2NO4/c1-9-3-2-5-13(7-9,12(18)19)16-11(17)4-6-20-8-10(14)15/h9-10H,2-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyGAARFGWVGXCHGQ-UHFFFAOYSA-N
MW293.31 g/mol
LogP1.81
Rot. Bonds7

About 1-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylcyclohexane-1-carboxylic acid

1-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 103205913) has the molecular formula C13H21F2NO4 and a molecular weight of 293.31 g/mol. Its IUPAC name is 1-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID103205913
Molecular FormulaC13H21F2NO4
Molecular Weight293.31 g/mol
Exact Mass293.14
IUPAC Name1-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)CCOCC(F)F)(C(=O)O)C1
InChIInChI=1S/C13H21F2NO4/c1-9-3-2-5-13(7-9,12(18)19)16-11(17)4-6-20-8-10(14)15/h9-10H,2-8H2,1H3,(H,16,17)(H,18,19)
InChIKeyGAARFGWVGXCHGQ-UHFFFAOYSA-N
XLogP1.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 51.81
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 1-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylcyclohexane-1-carboxylic acid (CID 103205913) is 1-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylcyclohexane-1-carboxylic acid is CC1CCCC(NC(=O)CCOCC(F)F)(C(=O)O)C1.
What is the InChIKey of 1-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is GAARFGWVGXCHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO4/c1-9-3-2-5-13(7-9,12(18)19)16-11(17)4-6-20-8-10(14)15/h9-10H,2-8H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 1-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylcyclohexane-1-carboxylic acid?
1-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 293.31 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-difluoroethoxy)propanoylamino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 103205913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).