3-[C-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]-N-ethylcarbonimidoyl]-5-fluorobenzoic acid

C13H12F4N2O2 — CID 164527106

IUPAC3-[C-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]-N-ethylcarbonimidoyl]-5-fluorobenzoic acid
SMILESCC/N=C(C(=C\N)/C(F)(F)F)\c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C13H12F4N2O2/c1-2-19-11(10(6-18)13(15,16)17)7-3-8(12(20)21)5-9(14)4-7/h3-6H,2,18H2,1H3,(H,20,21)/b10-6+,19-11+
InChIKeyURPHGIJRSGKWRA-ABILJCPISA-N
MW304.24 g/mol
LogP2.74
Rot. Bonds4

About 3-[C-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]-N-ethylcarbonimidoyl]-5-fluorobenzoic acid

3-[C-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]-N-ethylcarbonimidoyl]-5-fluorobenzoic acid (PubChem CID 164527106) has the molecular formula C13H12F4N2O2 and a molecular weight of 304.24 g/mol. Its IUPAC name is 3-[C-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]-N-ethylcarbonimidoyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[C-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]-N-ethylcarbonimidoyl]-5-fluorobenzoic acid
PubChem CID164527106
Molecular FormulaC13H12F4N2O2
Molecular Weight304.24 g/mol
Exact Mass304.08
IUPAC Name3-[C-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]-N-ethylcarbonimidoyl]-5-fluorobenzoic acid
SMILESCC/N=C(C(=C\N)/C(F)(F)F)\c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C13H12F4N2O2/c1-2-19-11(10(6-18)13(15,16)17)7-3-8(12(20)21)5-9(14)4-7/h3-6H,2,18H2,1H3,(H,20,21)/b10-6+,19-11+
InChIKeyURPHGIJRSGKWRA-ABILJCPISA-N
XLogP2.74
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[C-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]-N-ethylcarbonimidoyl]-5-fluorobenzoic acid?
The IUPAC name of 3-[C-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]-N-ethylcarbonimidoyl]-5-fluorobenzoic acid (CID 164527106) is 3-[C-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]-N-ethylcarbonimidoyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[C-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]-N-ethylcarbonimidoyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[C-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]-N-ethylcarbonimidoyl]-5-fluorobenzoic acid is CC/N=C(C(=C\N)/C(F)(F)F)\c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-[C-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]-N-ethylcarbonimidoyl]-5-fluorobenzoic acid?
The InChIKey is URPHGIJRSGKWRA-ABILJCPISA-N. The full InChI is InChI=1S/C13H12F4N2O2/c1-2-19-11(10(6-18)13(15,16)17)7-3-8(12(20)21)5-9(14)4-7/h3-6H,2,18H2,1H3,(H,20,21)/b10-6+,19-11+.
What are the key properties of 3-[C-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]-N-ethylcarbonimidoyl]-5-fluorobenzoic acid?
3-[C-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]-N-ethylcarbonimidoyl]-5-fluorobenzoic acid has a molecular weight of 304.24 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-[(E)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]-N-ethylcarbonimidoyl]-5-fluorobenzoic acid is sourced from PubChem (CID 164527106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).