4-[3-(2,2-difluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid

C12H19F2NO4 — CID 103205844

IUPAC4-[3-(2,2-difluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(CCOCC(F)F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H19F2NO4/c13-10(14)7-19-6-5-11(16)15-9-3-1-8(2-4-9)12(17)18/h8-10H,1-7H2,(H,15,16)(H,17,18)
InChIKeyPRQBJRHOIXAPIR-UHFFFAOYSA-N
MW279.28 g/mol
LogP1.42
Rot. Bonds7

About 4-[3-(2,2-difluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid

4-[3-(2,2-difluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 103205844) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is 4-[3-(2,2-difluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,2-difluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID103205844
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name4-[3-(2,2-difluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(CCOCC(F)F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H19F2NO4/c13-10(14)7-19-6-5-11(16)15-9-3-1-8(2-4-9)12(17)18/h8-10H,1-7H2,(H,15,16)(H,17,18)
InChIKeyPRQBJRHOIXAPIR-UHFFFAOYSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.42
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 4-[3-(2,2-difluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(2,2-difluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid (CID 103205844) is 4-[3-(2,2-difluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(2,2-difluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(2,2-difluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid is O=C(CCOCC(F)F)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[3-(2,2-difluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is PRQBJRHOIXAPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4/c13-10(14)7-19-6-5-11(16)15-9-3-1-8(2-4-9)12(17)18/h8-10H,1-7H2,(H,15,16)(H,17,18).
What are the key properties of 4-[3-(2,2-difluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid?
4-[3-(2,2-difluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 279.28 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-difluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103205844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).