4-chloro-2-[[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

C18H17ClFN7O — CID 3983294

IUPAC4-chloro-2-[[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
SMILESCN(C)c1nc(NN=Cc2cc(Cl)ccc2O)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C18H17ClFN7O/c1-27(2)18-24-16(22-14-6-4-13(20)5-7-14)23-17(25-18)26-21-10-11-9-12(19)3-8-15(11)28/h3-10,28H,1-2H3,(H2,22,23,24,25,26)
InChIKeyIJHKUTVJYYIJQT-UHFFFAOYSA-N
MW401.83 g/mol
LogP3.63
Rot. Bonds6

About 4-chloro-2-[[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol

4-chloro-2-[[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 3983294) has the molecular formula C18H17ClFN7O and a molecular weight of 401.83 g/mol. Its IUPAC name is 4-chloro-2-[[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
PubChem CID3983294
Molecular FormulaC18H17ClFN7O
Molecular Weight401.83 g/mol
Exact Mass401.12
IUPAC Name4-chloro-2-[[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
SMILESCN(C)c1nc(NN=Cc2cc(Cl)ccc2O)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C18H17ClFN7O/c1-27(2)18-24-16(22-14-6-4-13(20)5-7-14)23-17(25-18)26-21-10-11-9-12(19)3-8-15(11)28/h3-10,28H,1-2H3,(H2,22,23,24,25,26)
InChIKeyIJHKUTVJYYIJQT-UHFFFAOYSA-N
XLogP3.63
TPSA98.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-chloro-2-[[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 4-chloro-2-[[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol (CID 3983294) is 4-chloro-2-[[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is CN(C)c1nc(NN=Cc2cc(Cl)ccc2O)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 4-chloro-2-[[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is IJHKUTVJYYIJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN7O/c1-27(2)18-24-16(22-14-6-4-13(20)5-7-14)23-17(25-18)26-21-10-11-9-12(19)3-8-15(11)28/h3-10,28H,1-2H3,(H2,22,23,24,25,26).
What are the key properties of 4-chloro-2-[[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol?
4-chloro-2-[[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 401.83 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 3983294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).