2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-prop-2-enylphenol

C17H14F3N3O3 — CID 135678799

IUPAC2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O
InChIInChI=1S/C17H14F3N3O3/c1-2-4-11-5-3-6-12(16(11)24)10-21-22-14-8-7-13(17(18,19)20)9-15(14)23(25)26/h2-3,5-10,22,24H,1,4H2/b21-10+
InChIKeyYTUCZKXESOQLPH-UFFVCSGVSA-N
MW365.31 g/mol
LogP4.49
Rot. Bonds6

About 2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-prop-2-enylphenol

2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-prop-2-enylphenol (PubChem CID 135678799) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is 2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-prop-2-enylphenol.

Molecular Properties

Compound Name2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-prop-2-enylphenol
PubChem CID135678799
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Name2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-prop-2-enylphenol
SMILESC=CCc1cccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O
InChIInChI=1S/C17H14F3N3O3/c1-2-4-11-5-3-6-12(16(11)24)10-21-22-14-8-7-13(17(18,19)20)9-15(14)23(25)26/h2-3,5-10,22,24H,1,4H2/b21-10+
InChIKeyYTUCZKXESOQLPH-UFFVCSGVSA-N
XLogP4.49
TPSA87.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-chloro-2-nitro-6-[[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 3298245
2-nitro-4-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5165965
2,4-dibromo-6-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 137129344
4-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135799228
2-nitro-6-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 5122448
2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 3610108
N-[(Z)-(5-chloro-2-methoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111855
4-methoxy-2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 135678800
N-[(E)-ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 173369416
4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]benzoic acid
CID 6272901
N-(4-fluorophenyl)-2-[2-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]acetamide
CID 126114427
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitrobenzamide
CID 136663059

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-prop-2-enylphenol?
The IUPAC name of 2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-prop-2-enylphenol (CID 135678799) is 2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-prop-2-enylphenol.
What is the SMILES notation for 2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-prop-2-enylphenol?
The canonical SMILES for 2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-prop-2-enylphenol is C=CCc1cccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O.
What is the InChIKey of 2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-prop-2-enylphenol?
The InChIKey is YTUCZKXESOQLPH-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c1-2-4-11-5-3-6-12(16(11)24)10-21-22-14-8-7-13(17(18,19)20)9-15(14)23(25)26/h2-3,5-10,22,24H,1,4H2/b21-10+.
What are the key properties of 2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-prop-2-enylphenol?
2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-prop-2-enylphenol has a molecular weight of 365.31 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]-6-prop-2-enylphenol is sourced from PubChem (CID 135678799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).