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

C18H16Cl2F3N7 — CID 91962055

IUPAC2-N-[(4-chlorophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride
SMILESCNc1nc(NN=Cc2ccc(Cl)cc2)nc(Nc2cccc(C(F)(F)F)c2)n1.Cl
InChIInChI=1S/C18H15ClF3N7.ClH/c1-23-15-26-16(25-14-4-2-3-12(9-14)18(20,21)22)28-17(27-15)29-24-10-11-5-7-13(19)8-6-11;/h2-10H,1H3,(H3,23,25,26,27,28,29);1H
InChIKeySOVHDVHFWAJDGG-UHFFFAOYSA-N
MW458.28 g/mol
LogP5.20
Rot. Bonds6

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

2-N-[(4-chlorophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride (PubChem CID 91962055) has the molecular formula C18H16Cl2F3N7 and a molecular weight of 458.28 g/mol. Its IUPAC name is 2-N-[(4-chlorophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride.

Molecular Properties

Compound Name2-N-[(4-chlorophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride
PubChem CID91962055
Molecular FormulaC18H16Cl2F3N7
Molecular Weight458.28 g/mol
Exact Mass457.08
IUPAC Name2-N-[(4-chlorophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride
SMILESCNc1nc(NN=Cc2ccc(Cl)cc2)nc(Nc2cccc(C(F)(F)F)c2)n1.Cl
InChIInChI=1S/C18H15ClF3N7.ClH/c1-23-15-26-16(25-14-4-2-3-12(9-14)18(20,21)22)28-17(27-15)29-24-10-11-5-7-13(19)8-6-11;/h2-10H,1H3,(H3,23,25,26,27,28,29);1H
InChIKeySOVHDVHFWAJDGG-UHFFFAOYSA-N
XLogP5.20
TPSA87.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.28
LogP ≤ 55.20
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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Related Compounds

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
2-methoxy-4-[(Z)-[[4-(methylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 136918920
2-N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 90484465
2-N-[(4-bromophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 75611620
2-[[[4-(methylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 5240501
4-[(E)-[[4-anilino-6-(methylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135722691
2-N-[(3-chlorophenyl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 3092796
4-N-(4-chlorophenyl)-6-(2,6-difluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 58065235
2-N-[(Z)-benzylideneamino]-6-chloro-4-N-phenyl-1,3,5-triazine-2,4-diamine;ethane
CID 91073006
2-N-[(E)-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylideneamino]-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 46495426
4-chloro-N-[[4-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5115489
4-N-(4-chlorophenyl)-6-(4-methylphenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 58065296

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-chlorophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The IUPAC name of 2-N-[(4-chlorophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride (CID 91962055) is 2-N-[(4-chlorophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride.
What is the SMILES notation for 2-N-[(4-chlorophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The canonical SMILES for 2-N-[(4-chlorophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride is CNc1nc(NN=Cc2ccc(Cl)cc2)nc(Nc2cccc(C(F)(F)F)c2)n1.Cl.
What is the InChIKey of 2-N-[(4-chlorophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride?
The InChIKey is SOVHDVHFWAJDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N7.ClH/c1-23-15-26-16(25-14-4-2-3-12(9-14)18(20,21)22)28-17(27-15)29-24-10-11-5-7-13(19)8-6-11;/h2-10H,1H3,(H3,23,25,26,27,28,29);1H.
What are the key properties of 2-N-[(4-chlorophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride?
2-N-[(4-chlorophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride has a molecular weight of 458.28 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-chlorophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride is sourced from PubChem (CID 91962055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).