(E)-3-amino-2-hydrazinyl-3-[[5-(trifluoromethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]prop-2-enoic acid

C13H14F3N3O4 — CID 142617773

IUPAC(E)-3-amino-2-hydrazinyl-3-[[5-(trifluoromethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]prop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)OC1Cc2ccc(OC(F)(F)F)cc2C1
InChIInChI=1S/C13H14F3N3O4/c14-13(15,16)23-8-2-1-6-3-9(5-7(6)4-8)22-11(17)10(19-18)12(20)21/h1-2,4,9,19H,3,5,17-18H2,(H,20,21)/b11-10+
InChIKeyQDYRXAJTTZMNEJ-ZHACJKMWSA-N
MW333.27 g/mol
LogP0.74
Rot. Bonds5

About (E)-3-amino-2-hydrazinyl-3-[[5-(trifluoromethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]prop-2-enoic acid

(E)-3-amino-2-hydrazinyl-3-[[5-(trifluoromethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]prop-2-enoic acid (PubChem CID 142617773) has the molecular formula C13H14F3N3O4 and a molecular weight of 333.27 g/mol. Its IUPAC name is (E)-3-amino-2-hydrazinyl-3-[[5-(trifluoromethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-amino-2-hydrazinyl-3-[[5-(trifluoromethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]prop-2-enoic acid
PubChem CID142617773
Molecular FormulaC13H14F3N3O4
Molecular Weight333.27 g/mol
Exact Mass333.09
IUPAC Name(E)-3-amino-2-hydrazinyl-3-[[5-(trifluoromethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]prop-2-enoic acid
SMILESNN/C(C(=O)O)=C(\N)OC1Cc2ccc(OC(F)(F)F)cc2C1
InChIInChI=1S/C13H14F3N3O4/c14-13(15,16)23-8-2-1-6-3-9(5-7(6)4-8)22-11(17)10(19-18)12(20)21/h1-2,4,9,19H,3,5,17-18H2,(H,20,21)/b11-10+
InChIKeyQDYRXAJTTZMNEJ-ZHACJKMWSA-N
XLogP0.74
TPSA119.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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)-3-amino-2-hydrazinyl-3-[[5-(trifluoromethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]prop-2-enoic acid?
The IUPAC name of (E)-3-amino-2-hydrazinyl-3-[[5-(trifluoromethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]prop-2-enoic acid (CID 142617773) is (E)-3-amino-2-hydrazinyl-3-[[5-(trifluoromethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]prop-2-enoic acid.
What is the SMILES notation for (E)-3-amino-2-hydrazinyl-3-[[5-(trifluoromethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]prop-2-enoic acid?
The canonical SMILES for (E)-3-amino-2-hydrazinyl-3-[[5-(trifluoromethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]prop-2-enoic acid is NN/C(C(=O)O)=C(\N)OC1Cc2ccc(OC(F)(F)F)cc2C1.
What is the InChIKey of (E)-3-amino-2-hydrazinyl-3-[[5-(trifluoromethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]prop-2-enoic acid?
The InChIKey is QDYRXAJTTZMNEJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H14F3N3O4/c14-13(15,16)23-8-2-1-6-3-9(5-7(6)4-8)22-11(17)10(19-18)12(20)21/h1-2,4,9,19H,3,5,17-18H2,(H,20,21)/b11-10+.
What are the key properties of (E)-3-amino-2-hydrazinyl-3-[[5-(trifluoromethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]prop-2-enoic acid?
(E)-3-amino-2-hydrazinyl-3-[[5-(trifluoromethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]prop-2-enoic acid has a molecular weight of 333.27 g/mol, XLogP of 0.74, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-hydrazinyl-3-[[5-(trifluoromethoxy)-2,3-dihydro-1H-inden-2-yl]oxy]prop-2-enoic acid is sourced from PubChem (CID 142617773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).