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

C12H18F3NO4 — CID 60810347

IUPAC4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(CCOCC(F)(F)F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H18F3NO4/c13-12(14,15)7-20-6-5-10(17)16-9-3-1-8(2-4-9)11(18)19/h8-9H,1-7H2,(H,16,17)(H,18,19)
InChIKeyNFZHASSHIZAGKQ-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.72
Rot. Bonds6

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

4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 60810347) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID60810347
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(CCOCC(F)(F)F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H18F3NO4/c13-12(14,15)7-20-6-5-10(17)16-9-3-1-8(2-4-9)11(18)19/h8-9H,1-7H2,(H,16,17)(H,18,19)
InChIKeyNFZHASSHIZAGKQ-UHFFFAOYSA-N
XLogP1.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.72
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-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid (CID 60810347) is 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid is O=C(CCOCC(F)(F)F)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is NFZHASSHIZAGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4/c13-12(14,15)7-20-6-5-10(17)16-9-3-1-8(2-4-9)11(18)19/h8-9H,1-7H2,(H,16,17)(H,18,19).
What are the key properties of 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid?
4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 60810347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).