[4-amino-2-(3-fluorobenzenecarboximidoyl)-3-methoxyanilino]thallium

C14H13FN3OTl — CID 142179068

IUPAC[4-amino-2-(3-fluorobenzenecarboximidoyl)-3-methoxyanilino]thallium
SMILES[H]/N=C(\c1cccc(F)c1)c1c(N[Tl])ccc(N)c1OC
InChIInChI=1S/C14H13FN3O.Tl/c1-19-14-11(17)6-5-10(16)12(14)13(18)8-3-2-4-9(15)7-8;/h2-7,16,18H,17H2,1H3;/q-1;+1/b18-13+;
InChIKeyXZVPVOCXWZUQJB-PUBYZPQMSA-N
MW462.66 g/mol
LogP2.33
Rot. Bonds4

About [4-amino-2-(3-fluorobenzenecarboximidoyl)-3-methoxyanilino]thallium

[4-amino-2-(3-fluorobenzenecarboximidoyl)-3-methoxyanilino]thallium (PubChem CID 142179068) has the molecular formula C14H13FN3OTl and a molecular weight of 462.66 g/mol. Its IUPAC name is [4-amino-2-(3-fluorobenzenecarboximidoyl)-3-methoxyanilino]thallium.

Molecular Properties

Compound Name[4-amino-2-(3-fluorobenzenecarboximidoyl)-3-methoxyanilino]thallium
PubChem CID142179068
Molecular FormulaC14H13FN3OTl
Molecular Weight462.66 g/mol
Exact Mass463.08
IUPAC Name[4-amino-2-(3-fluorobenzenecarboximidoyl)-3-methoxyanilino]thallium
SMILES[H]/N=C(\c1cccc(F)c1)c1c(N[Tl])ccc(N)c1OC
InChIInChI=1S/C14H13FN3O.Tl/c1-19-14-11(17)6-5-10(16)12(14)13(18)8-3-2-4-9(15)7-8;/h2-7,16,18H,17H2,1H3;/q-1;+1/b18-13+;
InChIKeyXZVPVOCXWZUQJB-PUBYZPQMSA-N
XLogP2.33
TPSA71.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.66
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-amino-3-(3-fluorobenzenecarboximidoyl)-2-methoxyphenyl]methyl]-3-methoxybenzamide
CID 142178954
2-(3-fluorobenzenecarboximidoyl)-4-(methylaminomethyl)aniline
CID 142178906
4-(3-fluorobenzenecarboximidoyl)benzene-1,3-diamine
CID 163940472
N-(2-amino-5-methoxyphenyl)-3-fluorobenzamide
CID 63258141
[3-(3-fluorobenzenecarboximidoyl)-4-(hydroxyamino)phenyl]methanol
CID 142179153
N-(2,3-dihydroxypropyl)formamide;2-(3-fluorobenzenecarboximidoyl)-4-methylaniline
CID 142179115
(3-fluorophenyl)-(3-methoxy-2-bicyclo[2.2.0]hexa-1(4),2,5-trienyl)methanone
CID 21487912
methyl 3-fluorobenzoate
CID 521184
2-(3-fluorobenzenecarboximidoyl)-N-methyl-5-piperidin-4-yloxyaniline
CID 177143229
N-[5-amino-6-(3-fluorobenzenecarboximidoyl)-2-pyridinyl]-2-thiophen-2-ylacetamide;molecular hydrogen
CID 142835765
N-(3-amino-4-methoxyphenyl)-3-fluorobenzamide
CID 28866814
3-[3-fluoro-2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]anilino]-1-(3-fluorophenyl)prop-2-en-1-one
CID 154199857

Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(3-fluorobenzenecarboximidoyl)-3-methoxyanilino]thallium?
The IUPAC name of [4-amino-2-(3-fluorobenzenecarboximidoyl)-3-methoxyanilino]thallium (CID 142179068) is [4-amino-2-(3-fluorobenzenecarboximidoyl)-3-methoxyanilino]thallium.
What is the SMILES notation for [4-amino-2-(3-fluorobenzenecarboximidoyl)-3-methoxyanilino]thallium?
The canonical SMILES for [4-amino-2-(3-fluorobenzenecarboximidoyl)-3-methoxyanilino]thallium is [H]/N=C(\c1cccc(F)c1)c1c(N[Tl])ccc(N)c1OC.
What is the InChIKey of [4-amino-2-(3-fluorobenzenecarboximidoyl)-3-methoxyanilino]thallium?
The InChIKey is XZVPVOCXWZUQJB-PUBYZPQMSA-N. The full InChI is InChI=1S/C14H13FN3O.Tl/c1-19-14-11(17)6-5-10(16)12(14)13(18)8-3-2-4-9(15)7-8;/h2-7,16,18H,17H2,1H3;/q-1;+1/b18-13+;.
What are the key properties of [4-amino-2-(3-fluorobenzenecarboximidoyl)-3-methoxyanilino]thallium?
[4-amino-2-(3-fluorobenzenecarboximidoyl)-3-methoxyanilino]thallium has a molecular weight of 462.66 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(3-fluorobenzenecarboximidoyl)-3-methoxyanilino]thallium is sourced from PubChem (CID 142179068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).