4-N-(4-chlorophenyl)-6-(2-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine

C23H15ClF4N6O — CID 66679167

IUPAC4-N-(4-chlorophenyl)-6-(2-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESFc1ccccc1-c1nc(NN=Cc2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C23H15ClF4N6O/c24-15-7-9-16(10-8-15)30-21-31-20(18-3-1-2-4-19(18)25)32-22(33-21)34-29-13-14-5-11-17(12-6-14)35-23(26,27)28/h1-13H,(H2,30,31,32,33,34)
InChIKeySUGWBKYDODKSND-UHFFFAOYSA-N
MW502.86 g/mol
LogP6.42
Rot. Bonds7

About 4-N-(4-chlorophenyl)-6-(2-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine

4-N-(4-chlorophenyl)-6-(2-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 66679167) has the molecular formula C23H15ClF4N6O and a molecular weight of 502.86 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)-6-(2-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-chlorophenyl)-6-(2-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
PubChem CID66679167
Molecular FormulaC23H15ClF4N6O
Molecular Weight502.86 g/mol
Exact Mass502.09
IUPAC Name4-N-(4-chlorophenyl)-6-(2-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESFc1ccccc1-c1nc(NN=Cc2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(Cl)cc2)n1
InChIInChI=1S/C23H15ClF4N6O/c24-15-7-9-16(10-8-15)30-21-31-20(18-3-1-2-4-19(18)25)32-22(33-21)34-29-13-14-5-11-17(12-6-14)35-23(26,27)28/h1-13H,(H2,30,31,32,33,34)
InChIKeySUGWBKYDODKSND-UHFFFAOYSA-N
XLogP6.42
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.86
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-N-(4-chlorophenyl)-6-(2-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(4-chlorophenyl)-6-(2-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine (CID 66679167) is 4-N-(4-chlorophenyl)-6-(2-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(4-chlorophenyl)-6-(2-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(4-chlorophenyl)-6-(2-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine is Fc1ccccc1-c1nc(NN=Cc2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-N-(4-chlorophenyl)-6-(2-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The InChIKey is SUGWBKYDODKSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF4N6O/c24-15-7-9-16(10-8-15)30-21-31-20(18-3-1-2-4-19(18)25)32-22(33-21)34-29-13-14-5-11-17(12-6-14)35-23(26,27)28/h1-13H,(H2,30,31,32,33,34).
What are the key properties of 4-N-(4-chlorophenyl)-6-(2-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
4-N-(4-chlorophenyl)-6-(2-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 502.86 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chlorophenyl)-6-(2-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 66679167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).