[(E)-[2-hydroxy-1-(3,4,5-trifluorophenyl)propylidene]amino]-methylcarbamic acid

C11H11F3N2O3 — CID 137462852

IUPAC[(E)-[2-hydroxy-1-(3,4,5-trifluorophenyl)propylidene]amino]-methylcarbamic acid
SMILESCC(O)/C(=N/N(C)C(=O)O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H11F3N2O3/c1-5(17)10(15-16(2)11(18)19)6-3-7(12)9(14)8(13)4-6/h3-5,17H,1-2H3,(H,18,19)/b15-10-
InChIKeyGLZHVQZPHXYUCO-GDNBJRDFSA-N
MW276.21 g/mol
LogP1.80
Rot. Bonds3

About [(E)-[2-hydroxy-1-(3,4,5-trifluorophenyl)propylidene]amino]-methylcarbamic acid

[(E)-[2-hydroxy-1-(3,4,5-trifluorophenyl)propylidene]amino]-methylcarbamic acid (PubChem CID 137462852) has the molecular formula C11H11F3N2O3 and a molecular weight of 276.21 g/mol. Its IUPAC name is [(E)-[2-hydroxy-1-(3,4,5-trifluorophenyl)propylidene]amino]-methylcarbamic acid.

Molecular Properties

Compound Name[(E)-[2-hydroxy-1-(3,4,5-trifluorophenyl)propylidene]amino]-methylcarbamic acid
PubChem CID137462852
Molecular FormulaC11H11F3N2O3
Molecular Weight276.21 g/mol
Exact Mass276.07
IUPAC Name[(E)-[2-hydroxy-1-(3,4,5-trifluorophenyl)propylidene]amino]-methylcarbamic acid
SMILESCC(O)/C(=N/N(C)C(=O)O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C11H11F3N2O3/c1-5(17)10(15-16(2)11(18)19)6-3-7(12)9(14)8(13)4-6/h3-5,17H,1-2H3,(H,18,19)/b15-10-
InChIKeyGLZHVQZPHXYUCO-GDNBJRDFSA-N
XLogP1.80
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[2-hydroxy-1-(3,4,5-trifluorophenyl)propylidene]amino]-methylcarbamic acid?
The IUPAC name of [(E)-[2-hydroxy-1-(3,4,5-trifluorophenyl)propylidene]amino]-methylcarbamic acid (CID 137462852) is [(E)-[2-hydroxy-1-(3,4,5-trifluorophenyl)propylidene]amino]-methylcarbamic acid.
What is the SMILES notation for [(E)-[2-hydroxy-1-(3,4,5-trifluorophenyl)propylidene]amino]-methylcarbamic acid?
The canonical SMILES for [(E)-[2-hydroxy-1-(3,4,5-trifluorophenyl)propylidene]amino]-methylcarbamic acid is CC(O)/C(=N/N(C)C(=O)O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of [(E)-[2-hydroxy-1-(3,4,5-trifluorophenyl)propylidene]amino]-methylcarbamic acid?
The InChIKey is GLZHVQZPHXYUCO-GDNBJRDFSA-N. The full InChI is InChI=1S/C11H11F3N2O3/c1-5(17)10(15-16(2)11(18)19)6-3-7(12)9(14)8(13)4-6/h3-5,17H,1-2H3,(H,18,19)/b15-10-.
What are the key properties of [(E)-[2-hydroxy-1-(3,4,5-trifluorophenyl)propylidene]amino]-methylcarbamic acid?
[(E)-[2-hydroxy-1-(3,4,5-trifluorophenyl)propylidene]amino]-methylcarbamic acid has a molecular weight of 276.21 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2-hydroxy-1-(3,4,5-trifluorophenyl)propylidene]amino]-methylcarbamic acid is sourced from PubChem (CID 137462852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).