4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylic acid

C11H16F3NO4 — CID 114451093

IUPAC4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylic acid
SMILESO=C(COC1CCC(C(=O)O)CC1)NCC(F)(F)F
InChIInChI=1S/C11H16F3NO4/c12-11(13,14)6-15-9(16)5-19-8-3-1-7(2-4-8)10(17)18/h7-8H,1-6H2,(H,15,16)(H,17,18)
InChIKeyKTJWFGWRDIKNPN-UHFFFAOYSA-N
MW283.25 g/mol
LogP1.32
Rot. Bonds5

About 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylic acid

4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylic acid (PubChem CID 114451093) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylic acid
PubChem CID114451093
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Name4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylic acid
SMILESO=C(COC1CCC(C(=O)O)CC1)NCC(F)(F)F
InChIInChI=1S/C11H16F3NO4/c12-11(13,14)6-15-9(16)5-19-8-3-1-7(2-4-8)10(17)18/h7-8H,1-6H2,(H,15,16)(H,17,18)
InChIKeyKTJWFGWRDIKNPN-UHFFFAOYSA-N
XLogP1.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylic acid (CID 114451093) is 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylic acid is O=C(COC1CCC(C(=O)O)CC1)NCC(F)(F)F.
What is the InChIKey of 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylic acid?
The InChIKey is KTJWFGWRDIKNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO4/c12-11(13,14)6-15-9(16)5-19-8-3-1-7(2-4-8)10(17)18/h7-8H,1-6H2,(H,15,16)(H,17,18).
What are the key properties of 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylic acid?
4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylic acid has a molecular weight of 283.25 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114451093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).