(methylaminohydrazinylidene)-[3-methyl-2-[[6-(3,4,5-trifluorophenyl)-2-pyridinyl]oxymethyl]phenyl]azanium

C20H19F3N5O+ — CID 144739100

IUPAC(methylaminohydrazinylidene)-[3-methyl-2-[[6-(3,4,5-trifluorophenyl)-2-pyridinyl]oxymethyl]phenyl]azanium
SMILESCNN/N=[NH+]/c1cccc(C)c1COc1cccc(-c2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C20H18F3N5O/c1-12-5-3-7-18(26-28-27-24-2)14(12)11-29-19-8-4-6-17(25-19)13-9-15(21)20(23)16(22)10-13/h3-10H,11H2,1-2H3,(H,24,28)(H,26,27)/p+1
InChIKeyQDQOIZRXCSVQHE-UHFFFAOYSA-O
MW402.40 g/mol
LogP2.86
Rot. Bonds7

About (methylaminohydrazinylidene)-[3-methyl-2-[[6-(3,4,5-trifluorophenyl)-2-pyridinyl]oxymethyl]phenyl]azanium

(methylaminohydrazinylidene)-[3-methyl-2-[[6-(3,4,5-trifluorophenyl)-2-pyridinyl]oxymethyl]phenyl]azanium (PubChem CID 144739100) has the molecular formula C20H19F3N5O+ and a molecular weight of 402.40 g/mol. Its IUPAC name is (methylaminohydrazinylidene)-[3-methyl-2-[[6-(3,4,5-trifluorophenyl)-2-pyridinyl]oxymethyl]phenyl]azanium.

Molecular Properties

Compound Name(methylaminohydrazinylidene)-[3-methyl-2-[[6-(3,4,5-trifluorophenyl)-2-pyridinyl]oxymethyl]phenyl]azanium
PubChem CID144739100
Molecular FormulaC20H19F3N5O+
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name(methylaminohydrazinylidene)-[3-methyl-2-[[6-(3,4,5-trifluorophenyl)-2-pyridinyl]oxymethyl]phenyl]azanium
SMILESCNN/N=[NH+]/c1cccc(C)c1COc1cccc(-c2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C20H18F3N5O/c1-12-5-3-7-18(26-28-27-24-2)14(12)11-29-19-8-4-6-17(25-19)13-9-15(21)20(23)16(22)10-13/h3-10H,11H2,1-2H3,(H,24,28)(H,26,27)/p+1
InChIKeyQDQOIZRXCSVQHE-UHFFFAOYSA-O
XLogP2.86
TPSA72.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 (methylaminohydrazinylidene)-[3-methyl-2-[[6-(3,4,5-trifluorophenyl)-2-pyridinyl]oxymethyl]phenyl]azanium?
The IUPAC name of (methylaminohydrazinylidene)-[3-methyl-2-[[6-(3,4,5-trifluorophenyl)-2-pyridinyl]oxymethyl]phenyl]azanium (CID 144739100) is (methylaminohydrazinylidene)-[3-methyl-2-[[6-(3,4,5-trifluorophenyl)-2-pyridinyl]oxymethyl]phenyl]azanium.
What is the SMILES notation for (methylaminohydrazinylidene)-[3-methyl-2-[[6-(3,4,5-trifluorophenyl)-2-pyridinyl]oxymethyl]phenyl]azanium?
The canonical SMILES for (methylaminohydrazinylidene)-[3-methyl-2-[[6-(3,4,5-trifluorophenyl)-2-pyridinyl]oxymethyl]phenyl]azanium is CNN/N=[NH+]/c1cccc(C)c1COc1cccc(-c2cc(F)c(F)c(F)c2)n1.
What is the InChIKey of (methylaminohydrazinylidene)-[3-methyl-2-[[6-(3,4,5-trifluorophenyl)-2-pyridinyl]oxymethyl]phenyl]azanium?
The InChIKey is QDQOIZRXCSVQHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18F3N5O/c1-12-5-3-7-18(26-28-27-24-2)14(12)11-29-19-8-4-6-17(25-19)13-9-15(21)20(23)16(22)10-13/h3-10H,11H2,1-2H3,(H,24,28)(H,26,27)/p+1.
What are the key properties of (methylaminohydrazinylidene)-[3-methyl-2-[[6-(3,4,5-trifluorophenyl)-2-pyridinyl]oxymethyl]phenyl]azanium?
(methylaminohydrazinylidene)-[3-methyl-2-[[6-(3,4,5-trifluorophenyl)-2-pyridinyl]oxymethyl]phenyl]azanium has a molecular weight of 402.40 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (methylaminohydrazinylidene)-[3-methyl-2-[[6-(3,4,5-trifluorophenyl)-2-pyridinyl]oxymethyl]phenyl]azanium is sourced from PubChem (CID 144739100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).