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

C18H17FN8O3 — CID 135479789

IUPAC2-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
SMILESCN(C)c1nc(N/N=C/c2cc([N+](=O)[O-])ccc2O)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C18H17FN8O3/c1-26(2)18-23-16(21-13-5-3-12(19)4-6-13)22-17(24-18)25-20-10-11-9-14(27(29)30)7-8-15(11)28/h3-10,28H,1-2H3,(H2,21,22,23,24,25)/b20-10+
InChIKeyKHFJZSIAVYUFSR-KEBDBYFISA-N
MW412.39 g/mol
LogP2.88
Rot. Bonds7

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

2-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (PubChem CID 135479789) has the molecular formula C18H17FN8O3 and a molecular weight of 412.39 g/mol. Its IUPAC name is 2-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
PubChem CID135479789
Molecular FormulaC18H17FN8O3
Molecular Weight412.39 g/mol
Exact Mass412.14
IUPAC Name2-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
SMILESCN(C)c1nc(N/N=C/c2cc([N+](=O)[O-])ccc2O)nc(Nc2ccc(F)cc2)n1
InChIInChI=1S/C18H17FN8O3/c1-26(2)18-23-16(21-13-5-3-12(19)4-6-13)22-17(24-18)25-20-10-11-9-14(27(29)30)7-8-15(11)28/h3-10,28H,1-2H3,(H2,21,22,23,24,25)/b20-10+
InChIKeyKHFJZSIAVYUFSR-KEBDBYFISA-N
XLogP2.88
TPSA141.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 52.88
H-Bond Donors ≤ 53
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

4-[(E)-[[4-(4-methoxyanilino)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135479358
2-[(E)-(2-{4-(dimethylamino)-6-[(4-fluorophenyl)amino]-1,3,5-triazin-2-yl}hydrazinylidene)methyl]phenol
CID 135460597
4-Iodo-2-[[[4-(4-methylpiperazin-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 3939721
2-N,2-N-diethyl-4-N-[(2-methoxy-3-nitrophenyl)methylideneamino]-6-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 4274300
2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-6-(4-methylpiperazin-1-yl)-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 4320814
4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-2-N-[(3-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
CID 4371985
2-N-[(3-fluorophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 4618151
2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 5030658
4-Nitro-2-[(4-phenyl-6-p-tolyl-pyrimidin-2-yl)-hydrazonomethyl]-phenol
CID 135443155
2-[(E)-[[4-anilino-6-(2,2-diethylhydrazinyl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 168298022
2-[[[4-(Methylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 5240501
4-[[[4-(4-Methylpiperazin-1-yl)-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 136049437

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?
The IUPAC name of 2-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol (CID 135479789) is 2-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?
The canonical SMILES for 2-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is CN(C)c1nc(N/N=C/c2cc([N+](=O)[O-])ccc2O)nc(Nc2ccc(F)cc2)n1.
What is the InChIKey of 2-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?
The InChIKey is KHFJZSIAVYUFSR-KEBDBYFISA-N. The full InChI is InChI=1S/C18H17FN8O3/c1-26(2)18-23-16(21-13-5-3-12(19)4-6-13)22-17(24-18)25-20-10-11-9-14(27(29)30)7-8-15(11)28/h3-10,28H,1-2H3,(H2,21,22,23,24,25)/b20-10+.
What are the key properties of 2-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol?
2-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol has a molecular weight of 412.39 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol is sourced from PubChem (CID 135479789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).