2-[cyclohex-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

C11H14F3NO3 — CID 79258212

IUPAC2-[cyclohex-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)C1CC=CCC1
InChIInChI=1S/C11H14F3NO3/c12-11(13,14)7-15(6-9(16)17)10(18)8-4-2-1-3-5-8/h1-2,8H,3-7H2,(H,16,17)
InChIKeyRGUSQLJAALZKGF-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.82
Rot. Bonds4

About 2-[cyclohex-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[cyclohex-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258212) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is 2-[cyclohex-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[cyclohex-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258212
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name2-[cyclohex-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C(=O)C1CC=CCC1
InChIInChI=1S/C11H14F3NO3/c12-11(13,14)7-15(6-9(16)17)10(18)8-4-2-1-3-5-8/h1-2,8H,3-7H2,(H,16,17)
InChIKeyRGUSQLJAALZKGF-UHFFFAOYSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohex-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[cyclohex-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258212) is 2-[cyclohex-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[cyclohex-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[cyclohex-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C(=O)C1CC=CCC1.
What is the InChIKey of 2-[cyclohex-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is RGUSQLJAALZKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3/c12-11(13,14)7-15(6-9(16)17)10(18)8-4-2-1-3-5-8/h1-2,8H,3-7H2,(H,16,17).
What are the key properties of 2-[cyclohex-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[cyclohex-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 265.23 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohex-3-ene-1-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).