2-[[[4-(methylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol

C18H15F3N8O3 — CID 5240501

IUPAC2-[[[4-(methylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
SMILESCNc1nc(NN=Cc2cc([N+](=O)[O-])ccc2O)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H15F3N8O3/c1-22-15-25-16(24-12-4-2-3-11(8-12)18(19,20)21)27-17(26-15)28-23-9-10-7-13(29(31)32)5-6-14(10)30/h2-9,30H,1H3,(H3,22,24,25,26,27,28)
InChIKeyVCYJZWQOPUIHQH-UHFFFAOYSA-N
MW448.37 g/mol
LogP3.74
Rot. Bonds7

About 2-[[[4-(methylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol

2-[[[4-(methylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (PubChem CID 5240501) has the molecular formula C18H15F3N8O3 and a molecular weight of 448.37 g/mol. Its IUPAC name is 2-[[[4-(methylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[[4-(methylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
PubChem CID5240501
Molecular FormulaC18H15F3N8O3
Molecular Weight448.37 g/mol
Exact Mass448.12
IUPAC Name2-[[[4-(methylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
SMILESCNc1nc(NN=Cc2cc([N+](=O)[O-])ccc2O)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H15F3N8O3/c1-22-15-25-16(24-12-4-2-3-11(8-12)18(19,20)21)27-17(26-15)28-23-9-10-7-13(29(31)32)5-6-14(10)30/h2-9,30H,1H3,(H3,22,24,25,26,27,28)
InChIKeyVCYJZWQOPUIHQH-UHFFFAOYSA-N
XLogP3.74
TPSA150.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637772
2-N-[(2-chloro-5-nitrophenyl)methylideneamino]-6-morpholin-4-yl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 5253501
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-[(E)-[[4-morpholin-4-yl-6-(3-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637378
2-[(E)-[[4-(4-bromoanilino)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135606257
2-[(E)-[(4-anilino-6-piperidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 135466655
2-N-[(Z)-(2-fluoro-5-nitrophenyl)methylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 6088818
2-N-[(4-chlorophenyl)methylideneamino]-6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine;hydrochloride
CID 91962055
2-[[[4-(4-fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 3107517
4-bromo-2-[(Z)-[[4-morpholin-4-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 136772688

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(methylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?
The IUPAC name of 2-[[[4-(methylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (CID 5240501) is 2-[[[4-(methylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[[4-(methylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[[4-(methylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is CNc1nc(NN=Cc2cc([N+](=O)[O-])ccc2O)nc(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[[[4-(methylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?
The InChIKey is VCYJZWQOPUIHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N8O3/c1-22-15-25-16(24-12-4-2-3-11(8-12)18(19,20)21)27-17(26-15)28-23-9-10-7-13(29(31)32)5-6-14(10)30/h2-9,30H,1H3,(H3,22,24,25,26,27,28).
What are the key properties of 2-[[[4-(methylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?
2-[[[4-(methylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol has a molecular weight of 448.37 g/mol, XLogP of 3.74, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(methylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is sourced from PubChem (CID 5240501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).