4-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzene-1,2,3-triol

C13H9ClF3N3O3 — CID 135675996

IUPAC4-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzene-1,2,3-triol
SMILESOc1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c(O)c1O
InChIInChI=1S/C13H9ClF3N3O3/c14-8-3-7(13(15,16)17)5-18-12(8)20-19-4-6-1-2-9(21)11(23)10(6)22/h1-5,21-23H,(H,18,20)/b19-4+
InChIKeyPNBNSSDIDHPECH-RMOCHZDMSA-N
MW347.68 g/mol
LogP3.32
Rot. Bonds3

About 4-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzene-1,2,3-triol

4-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzene-1,2,3-triol (PubChem CID 135675996) has the molecular formula C13H9ClF3N3O3 and a molecular weight of 347.68 g/mol. Its IUPAC name is 4-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzene-1,2,3-triol
PubChem CID135675996
Molecular FormulaC13H9ClF3N3O3
Molecular Weight347.68 g/mol
Exact Mass347.03
IUPAC Name4-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzene-1,2,3-triol
SMILESOc1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c(O)c1O
InChIInChI=1S/C13H9ClF3N3O3/c14-8-3-7(13(15,16)17)5-18-12(8)20-19-4-6-1-2-9(21)11(23)10(6)22/h1-5,21-23H,(H,18,20)/b19-4+
InChIKeyPNBNSSDIDHPECH-RMOCHZDMSA-N
XLogP3.32
TPSA97.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.68
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzene-1,2,3-triol with MolForge

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Related Compounds

2,4-Dihydroxybenzaldehyde [5-(trifluoromethyl)pyridin-2-yl]hydrazone
CID 135457735
4-[(6-Chloro-pyridin-2-yl)-hydrazonomethyl]-benzene-1,3-diol
CID 135495440
4-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzene-1,2-diol
CID 135519914
2,4-Dihydroxybenzaldehyde 1-[3-chloro-5-(trifluoromethyl)-2-pyridyl]-1-methylhydrazone
CID 135544972
2-[(E)-N-[(3,5-dichloro-2-pyridinyl)amino]-C-methylcarbonimidoyl]-5-methoxyphenol
CID 135401278
2-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-6-methoxyphenol
CID 135516999
2,6-dimethoxy-4-[(E)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenol
CID 135519893
4-Hydroxybenzaldehyde (3,5-dichloropyridin-2-yl)hydrazone
CID 135580378
beta-Resorcylaldehyde, 2-pyridylhydrazone
CID 263866
3-chloro-N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 9569073
3-chloro-5-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridin-2-amine
CID 9640048
3-chloro-5-(trifluoromethyl)-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]pyridin-2-amine
CID 9676003

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzene-1,2,3-triol (CID 135675996) is 4-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzene-1,2,3-triol is Oc1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)c(O)c1O.
What is the InChIKey of 4-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzene-1,2,3-triol?
The InChIKey is PNBNSSDIDHPECH-RMOCHZDMSA-N. The full InChI is InChI=1S/C13H9ClF3N3O3/c14-8-3-7(13(15,16)17)5-18-12(8)20-19-4-6-1-2-9(21)11(23)10(6)22/h1-5,21-23H,(H,18,20)/b19-4+.
What are the key properties of 4-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzene-1,2,3-triol?
4-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzene-1,2,3-triol has a molecular weight of 347.68 g/mol, XLogP of 3.32, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 135675996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).