6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride

C19H16ClF6N7 — CID 90484477

IUPAC6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride
SMILESCNc1nc(N/N=C/c2ccccc2C(F)(F)F)nc(Nc2cccc(C(F)(F)F)c2)n1.Cl
InChIInChI=1S/C19H15F6N7.ClH/c1-26-15-29-16(28-13-7-4-6-12(9-13)18(20,21)22)31-17(30-15)32-27-10-11-5-2-3-8-14(11)19(23,24)25;/h2-10H,1H3,(H3,26,28,29,30,31,32);1H/b27-10+;
InChIKeyZWSYYMLMQPIMBL-KQXMRSHDSA-N
MW491.83 g/mol
LogP5.56
Rot. Bonds6

About 6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride

6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride (PubChem CID 90484477) has the molecular formula C19H16ClF6N7 and a molecular weight of 491.83 g/mol. Its IUPAC name is 6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride.

Molecular Properties

Compound Name6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride
PubChem CID90484477
Molecular FormulaC19H16ClF6N7
Molecular Weight491.83 g/mol
Exact Mass491.11
IUPAC Name6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride
SMILESCNc1nc(N/N=C/c2ccccc2C(F)(F)F)nc(Nc2cccc(C(F)(F)F)c2)n1.Cl
InChIInChI=1S/C19H15F6N7.ClH/c1-26-15-29-16(28-13-7-4-6-12(9-13)18(20,21)22)31-17(30-15)32-27-10-11-5-2-3-8-14(11)19(23,24)25;/h2-10H,1H3,(H3,26,28,29,30,31,32);1H/b27-10+;
InChIKeyZWSYYMLMQPIMBL-KQXMRSHDSA-N
XLogP5.56
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.83
LogP ≤ 55.56
H-Bond Donors ≤ 53
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 6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The IUPAC name of 6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride (CID 90484477) is 6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride.
What is the SMILES notation for 6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The canonical SMILES for 6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride is CNc1nc(N/N=C/c2ccccc2C(F)(F)F)nc(Nc2cccc(C(F)(F)F)c2)n1.Cl.
What is the InChIKey of 6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The InChIKey is ZWSYYMLMQPIMBL-KQXMRSHDSA-N. The full InChI is InChI=1S/C19H15F6N7.ClH/c1-26-15-29-16(28-13-7-4-6-12(9-13)18(20,21)22)31-17(30-15)32-27-10-11-5-2-3-8-14(11)19(23,24)25;/h2-10H,1H3,(H3,26,28,29,30,31,32);1H/b27-10+;.
What are the key properties of 6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride?
6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride has a molecular weight of 491.83 g/mol, XLogP of 5.56, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride is sourced from PubChem (CID 90484477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).