2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]propanoic acid

C11H18F3NO3 — CID 66172934

IUPAC2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]propanoic acid
SMILESCC(NC1CCCC(OCC(F)(F)F)C1)C(=O)O
InChIInChI=1S/C11H18F3NO3/c1-7(10(16)17)15-8-3-2-4-9(5-8)18-6-11(12,13)14/h7-9,15H,2-6H2,1H3,(H,16,17)
InChIKeyRPLLQZNDJSTSBF-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.94
Rot. Bonds5

About 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]propanoic acid

2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]propanoic acid (PubChem CID 66172934) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]propanoic acid
PubChem CID66172934
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Name2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]propanoic acid
SMILESCC(NC1CCCC(OCC(F)(F)F)C1)C(=O)O
InChIInChI=1S/C11H18F3NO3/c1-7(10(16)17)15-8-3-2-4-9(5-8)18-6-11(12,13)14/h7-9,15H,2-6H2,1H3,(H,16,17)
InChIKeyRPLLQZNDJSTSBF-UHFFFAOYSA-N
XLogP1.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]propanoic acid?
The IUPAC name of 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]propanoic acid (CID 66172934) is 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]propanoic acid is CC(NC1CCCC(OCC(F)(F)F)C1)C(=O)O.
What is the InChIKey of 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]propanoic acid?
The InChIKey is RPLLQZNDJSTSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-7(10(16)17)15-8-3-2-4-9(5-8)18-6-11(12,13)14/h7-9,15H,2-6H2,1H3,(H,16,17).
What are the key properties of 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]propanoic acid?
2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]propanoic acid has a molecular weight of 269.26 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]propanoic acid is sourced from PubChem (CID 66172934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).