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

C20H15F2N3S — CID 4243328

IUPAC2,4-difluoro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline
SMILESCC(=NNc1ccc(F)cc1F)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C20H15F2N3S/c1-12(24-25-16-8-7-14(21)11-15(16)22)13-6-9-20-18(10-13)23-17-4-2-3-5-19(17)26-20/h2-11,23,25H,1H3
InChIKeyNHBQDDYDYWYSMV-UHFFFAOYSA-N
MW367.42 g/mol
LogP6.01
Rot. Bonds3

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

2,4-difluoro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline (PubChem CID 4243328) has the molecular formula C20H15F2N3S and a molecular weight of 367.42 g/mol. Its IUPAC name is 2,4-difluoro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline.

Molecular Properties

Compound Name2,4-difluoro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline
PubChem CID4243328
Molecular FormulaC20H15F2N3S
Molecular Weight367.42 g/mol
Exact Mass367.10
IUPAC Name2,4-difluoro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline
SMILESCC(=NNc1ccc(F)cc1F)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C20H15F2N3S/c1-12(24-25-16-8-7-14(21)11-15(16)22)13-6-9-20-18(10-13)23-17-4-2-3-5-19(17)26-20/h2-11,23,25H,1H3
InChIKeyNHBQDDYDYWYSMV-UHFFFAOYSA-N
XLogP6.01
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.42
LogP ≤ 56.01
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 2,4-difluoro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline?
The IUPAC name of 2,4-difluoro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline (CID 4243328) is 2,4-difluoro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline.
What is the SMILES notation for 2,4-difluoro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline?
The canonical SMILES for 2,4-difluoro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline is CC(=NNc1ccc(F)cc1F)c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of 2,4-difluoro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline?
The InChIKey is NHBQDDYDYWYSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N3S/c1-12(24-25-16-8-7-14(21)11-15(16)22)13-6-9-20-18(10-13)23-17-4-2-3-5-19(17)26-20/h2-11,23,25H,1H3.
What are the key properties of 2,4-difluoro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline?
2,4-difluoro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline has a molecular weight of 367.42 g/mol, XLogP of 6.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline is sourced from PubChem (CID 4243328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).