2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline

C21H14F3N5O4S — CID 4598117

IUPAC2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline
SMILESCC(=NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H14F3N5O4S/c1-11(12-6-7-19-15(8-12)25-14-4-2-3-5-18(14)34-19)26-27-20-16(28(30)31)9-13(21(22,23)24)10-17(20)29(32)33/h2-10,25,27H,1H3
InChIKeyHURXZGRTEFRMHT-UHFFFAOYSA-N
MW489.44 g/mol
LogP6.57
Rot. Bonds5

About 2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline

2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline (PubChem CID 4598117) has the molecular formula C21H14F3N5O4S and a molecular weight of 489.44 g/mol. Its IUPAC name is 2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline
PubChem CID4598117
Molecular FormulaC21H14F3N5O4S
Molecular Weight489.44 g/mol
Exact Mass489.07
IUPAC Name2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline
SMILESCC(=NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H14F3N5O4S/c1-11(12-6-7-19-15(8-12)25-14-4-2-3-5-18(14)34-19)26-27-20-16(28(30)31)9-13(21(22,23)24)10-17(20)29(32)33/h2-10,25,27H,1H3
InChIKeyHURXZGRTEFRMHT-UHFFFAOYSA-N
XLogP6.57
TPSA122.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.44
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

2,6-dinitro-N-[(E)-1-(10H-phenothiazin-2-yl)ethylideneamino]-3-(trifluoromethyl)aniline
CID 25013971
3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline
CID 4638584
4-[N-[2,6-dinitro-4-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]phenol
CID 4083422
N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]acetamide
CID 9074069
2,4-dimethyl-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline
CID 3606847
4,6-dimethyl-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]pyrimidin-2-amine
CID 5199105
N-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 6296979
N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-2-amine
CID 134814002
1-methyl-3-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]thiourea
CID 7955538
N-ethoxy-1-(10H-phenothiazin-2-yl)ethanimine
CID 87718779
N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 4101625
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 6007515

Frequently Asked Questions

What is the IUPAC name of 2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline?
The IUPAC name of 2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline (CID 4598117) is 2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline is CC(=NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of 2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline?
The InChIKey is HURXZGRTEFRMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5O4S/c1-11(12-6-7-19-15(8-12)25-14-4-2-3-5-18(14)34-19)26-27-20-16(28(30)31)9-13(21(22,23)24)10-17(20)29(32)33/h2-10,25,27H,1H3.
What are the key properties of 2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline?
2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline has a molecular weight of 489.44 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dinitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 4598117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).