4-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol

C18H12ClF3N4O — CID 135517104

IUPAC4-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol
SMILESOc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H12ClF3N4O/c19-13-5-3-12(4-6-13)15-9-16(18(20,21)22)25-17(24-15)26-23-10-11-1-7-14(27)8-2-11/h1-10,27H,(H,24,25,26)/b23-10+
InChIKeyXWHGQRSZCCNWII-AUEPDCJTSA-N
MW392.77 g/mol
LogP4.97
Rot. Bonds4

About 4-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol

4-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 135517104) has the molecular formula C18H12ClF3N4O and a molecular weight of 392.77 g/mol. Its IUPAC name is 4-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol
PubChem CID135517104
Molecular FormulaC18H12ClF3N4O
Molecular Weight392.77 g/mol
Exact Mass392.07
IUPAC Name4-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol
SMILESOc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C18H12ClF3N4O/c19-13-5-3-12(4-6-13)15-9-16(18(20,21)22)25-17(24-15)26-23-10-11-1-7-14(27)8-2-11/h1-10,27H,(H,24,25,26)/b23-10+
InChIKeyXWHGQRSZCCNWII-AUEPDCJTSA-N
XLogP4.97
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.77
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

1-(4-Hydroxyphenyl)ethanone (4-methyl-6-phenyl-2-pyrimidinyl)hydrazone
CID 135458773
4-{(E)-[2-(4-methyl-6-phenylpyrimidin-2-yl)hydrazinylidene]methyl}benzene-1,3-diol
CID 135536508
4-(4-chlorophenyl)-2-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-6-(trifluoromethyl)pyrimidine
CID 9633953
4-[4-(4-Chlorophenyl)-2-pyrimidinyl]benzenol
CID 1475109
(E)-4-(4-chlorophenyl)-2-(2-(2,4-dimethoxybenzylidene)hydrazinyl)-6-(trifluoromethyl)pyrimidine
CID 9631836
4-{(E)-[2-(4-methyl-6-phenylpyrimidin-2-yl)hydrazinylidene]methyl}phenol
CID 135619980
4-(4-Chlorophenyl)-2-(4-methylphenoxy)-6-(trifluoromethyl)pyrimidine
CID 1394393
Phenol, 2-[2-amino-6-(4-chlorophenyl)-4-pyrimidinyl]-
CID 2727351
4-(4-chlorophenyl)-N-[(2,4-dimethoxyphenyl)methylideneamino]-6-(trifluoromethyl)pyrimidin-2-amine
CID 3703391
CID 3745212
CID 3745212
4-[[[4-(4-Chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol
CID 3768125
4-Hydroxybenzaldehyde [4-(4-fluorophenyl)-6-phenyl-2-pyrimidinyl]hydrazone
CID 135403127

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 4-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol (CID 135517104) is 4-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol is Oc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is XWHGQRSZCCNWII-AUEPDCJTSA-N. The full InChI is InChI=1S/C18H12ClF3N4O/c19-13-5-3-12(4-6-13)15-9-16(18(20,21)22)25-17(24-15)26-23-10-11-1-7-14(27)8-2-11/h1-10,27H,(H,24,25,26)/b23-10+.
What are the key properties of 4-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol?
4-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 392.77 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 135517104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).