N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]-2-(trifluoromethyl)aniline

C21H16F3N3S — CID 7955322

IUPACN-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]-2-(trifluoromethyl)aniline
SMILESC/C(=N/Nc1ccccc1C(F)(F)F)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H16F3N3S/c1-13(26-27-16-7-3-2-6-15(16)21(22,23)24)14-10-11-20-18(12-14)25-17-8-4-5-9-19(17)28-20/h2-12,25,27H,1H3/b26-13-
InChIKeyRWPULOGYCIFCOJ-ZMFRSBBQSA-N
MW399.44 g/mol
LogP6.75
Rot. Bonds3

About N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]-2-(trifluoromethyl)aniline

N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]-2-(trifluoromethyl)aniline (PubChem CID 7955322) has the molecular formula C21H16F3N3S and a molecular weight of 399.44 g/mol. Its IUPAC name is N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]-2-(trifluoromethyl)aniline
PubChem CID7955322
Molecular FormulaC21H16F3N3S
Molecular Weight399.44 g/mol
Exact Mass399.10
IUPAC NameN-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]-2-(trifluoromethyl)aniline
SMILESC/C(=N/Nc1ccccc1C(F)(F)F)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C21H16F3N3S/c1-13(26-27-16-7-3-2-6-15(16)21(22,23)24)14-10-11-20-18(12-14)25-17-8-4-5-9-19(17)28-20/h2-12,25,27H,1H3/b26-13-
InChIKeyRWPULOGYCIFCOJ-ZMFRSBBQSA-N
XLogP6.75
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.44
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]-2-(trifluoromethyl)aniline?
The IUPAC name of N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]-2-(trifluoromethyl)aniline (CID 7955322) is N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]-2-(trifluoromethyl)aniline is C/C(=N/Nc1ccccc1C(F)(F)F)c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]-2-(trifluoromethyl)aniline?
The InChIKey is RWPULOGYCIFCOJ-ZMFRSBBQSA-N. The full InChI is InChI=1S/C21H16F3N3S/c1-13(26-27-16-7-3-2-6-15(16)21(22,23)24)14-10-11-20-18(12-14)25-17-8-4-5-9-19(17)28-20/h2-12,25,27H,1H3/b26-13-.
What are the key properties of N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]-2-(trifluoromethyl)aniline?
N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]-2-(trifluoromethyl)aniline has a molecular weight of 399.44 g/mol, XLogP of 6.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(10H-phenothiazin-2-yl)ethylideneamino]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 7955322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).