2-[(E)-C-ethyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]-4-fluorophenol

C14H11Cl3FN3O — CID 135758735

IUPAC2-[(E)-C-ethyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]-4-fluorophenol
SMILESCC/C(=N\Nc1nc(Cl)c(Cl)cc1Cl)c1cc(F)ccc1O
InChIInChI=1S/C14H11Cl3FN3O/c1-2-11(8-5-7(18)3-4-12(8)22)20-21-14-10(16)6-9(15)13(17)19-14/h3-6,22H,2H2,1H3,(H,19,21)/b20-11+
InChIKeyRTSHZHHWLURYMH-RGVLZGJSSA-N
MW362.62 g/mol
LogP5.11
Rot. Bonds4

About 2-[(E)-C-ethyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]-4-fluorophenol

2-[(E)-C-ethyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]-4-fluorophenol (PubChem CID 135758735) has the molecular formula C14H11Cl3FN3O and a molecular weight of 362.62 g/mol. Its IUPAC name is 2-[(E)-C-ethyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[(E)-C-ethyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]-4-fluorophenol
PubChem CID135758735
Molecular FormulaC14H11Cl3FN3O
Molecular Weight362.62 g/mol
Exact Mass361.00
IUPAC Name2-[(E)-C-ethyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]-4-fluorophenol
SMILESCC/C(=N\Nc1nc(Cl)c(Cl)cc1Cl)c1cc(F)ccc1O
InChIInChI=1S/C14H11Cl3FN3O/c1-2-11(8-5-7(18)3-4-12(8)22)20-21-14-10(16)6-9(15)13(17)19-14/h3-6,22H,2H2,1H3,(H,19,21)/b20-11+
InChIKeyRTSHZHHWLURYMH-RGVLZGJSSA-N
XLogP5.11
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.62
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[(E)-C-methyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]phenol
CID 135582466
N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]cyclopropanecarboxamide
CID 135558237
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776865
N-[1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 3988211
1-benzyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]thiourea
CID 135846361
4-ethyl-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide
CID 135673781
4-tert-butyl-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]benzamide
CID 135614080
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 135758734
2-(4-ethylphenoxy)-N-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]acetamide
CID 135575981
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-methoxyphenyl)thiourea
CID 135758728
3,5,6-trichloro-N-ethylpyridin-2-amine
CID 102750177
3-chloro-N-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-methylaniline
CID 7612601

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-ethyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]-4-fluorophenol?
The IUPAC name of 2-[(E)-C-ethyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]-4-fluorophenol (CID 135758735) is 2-[(E)-C-ethyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]-4-fluorophenol.
What is the SMILES notation for 2-[(E)-C-ethyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]-4-fluorophenol?
The canonical SMILES for 2-[(E)-C-ethyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]-4-fluorophenol is CC/C(=N\Nc1nc(Cl)c(Cl)cc1Cl)c1cc(F)ccc1O.
What is the InChIKey of 2-[(E)-C-ethyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]-4-fluorophenol?
The InChIKey is RTSHZHHWLURYMH-RGVLZGJSSA-N. The full InChI is InChI=1S/C14H11Cl3FN3O/c1-2-11(8-5-7(18)3-4-12(8)22)20-21-14-10(16)6-9(15)13(17)19-14/h3-6,22H,2H2,1H3,(H,19,21)/b20-11+.
What are the key properties of 2-[(E)-C-ethyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]-4-fluorophenol?
2-[(E)-C-ethyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]-4-fluorophenol has a molecular weight of 362.62 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-ethyl-N-[(3,5,6-trichloro-2-pyridinyl)amino]carbonimidoyl]-4-fluorophenol is sourced from PubChem (CID 135758735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).