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

C18H12ClF3N4O — CID 3768125

IUPAC4-[[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol
SMILESOc1ccc(C=NNc2nc(-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)
InChIKeyXWHGQRSZCCNWII-UHFFFAOYSA-N
MW392.77 g/mol
LogP4.97
Rot. Bonds4

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

4-[[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 3768125) has the molecular formula C18H12ClF3N4O and a molecular weight of 392.77 g/mol. Its IUPAC name is 4-[[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-[[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol
PubChem CID3768125
Molecular FormulaC18H12ClF3N4O
Molecular Weight392.77 g/mol
Exact Mass392.07
IUPAC Name4-[[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol
SMILESOc1ccc(C=NNc2nc(-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)
InChIKeyXWHGQRSZCCNWII-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 4-[[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol (CID 3768125) is 4-[[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-[[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-[[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol is Oc1ccc(C=NNc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is XWHGQRSZCCNWII-UHFFFAOYSA-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).
What are the key properties of 4-[[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol?
4-[[[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-[[[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 3768125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).