4-chloro-2-[(E)-C-methyl-N-[N-methyl-3-(trifluoromethyl)anilino]carbonimidoyl]aniline

C16H15ClF3N3 — CID 89327189

IUPAC4-chloro-2-[(E)-C-methyl-N-[N-methyl-3-(trifluoromethyl)anilino]carbonimidoyl]aniline
SMILESC/C(=N\N(C)c1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1N
InChIInChI=1S/C16H15ClF3N3/c1-10(14-9-12(17)6-7-15(14)21)22-23(2)13-5-3-4-11(8-13)16(18,19)20/h3-9H,21H2,1-2H3/b22-10+
InChIKeyAQWXBWCTMWSELT-LSHDLFTRSA-N
MW341.76 g/mol
LogP4.80
Rot. Bonds3

About 4-chloro-2-[(E)-C-methyl-N-[N-methyl-3-(trifluoromethyl)anilino]carbonimidoyl]aniline

4-chloro-2-[(E)-C-methyl-N-[N-methyl-3-(trifluoromethyl)anilino]carbonimidoyl]aniline (PubChem CID 89327189) has the molecular formula C16H15ClF3N3 and a molecular weight of 341.76 g/mol. Its IUPAC name is 4-chloro-2-[(E)-C-methyl-N-[N-methyl-3-(trifluoromethyl)anilino]carbonimidoyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(E)-C-methyl-N-[N-methyl-3-(trifluoromethyl)anilino]carbonimidoyl]aniline
PubChem CID89327189
Molecular FormulaC16H15ClF3N3
Molecular Weight341.76 g/mol
Exact Mass341.09
IUPAC Name4-chloro-2-[(E)-C-methyl-N-[N-methyl-3-(trifluoromethyl)anilino]carbonimidoyl]aniline
SMILESC/C(=N\N(C)c1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1N
InChIInChI=1S/C16H15ClF3N3/c1-10(14-9-12(17)6-7-15(14)21)22-23(2)13-5-3-4-11(8-13)16(18,19)20/h3-9H,21H2,1-2H3/b22-10+
InChIKeyAQWXBWCTMWSELT-LSHDLFTRSA-N
XLogP4.80
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-chloro-2-[(E)-C-methyl-N-[N-methyl-3-(trifluoromethyl)anilino]carbonimidoyl]aniline?
The IUPAC name of 4-chloro-2-[(E)-C-methyl-N-[N-methyl-3-(trifluoromethyl)anilino]carbonimidoyl]aniline (CID 89327189) is 4-chloro-2-[(E)-C-methyl-N-[N-methyl-3-(trifluoromethyl)anilino]carbonimidoyl]aniline.
What is the SMILES notation for 4-chloro-2-[(E)-C-methyl-N-[N-methyl-3-(trifluoromethyl)anilino]carbonimidoyl]aniline?
The canonical SMILES for 4-chloro-2-[(E)-C-methyl-N-[N-methyl-3-(trifluoromethyl)anilino]carbonimidoyl]aniline is C/C(=N\N(C)c1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-[(E)-C-methyl-N-[N-methyl-3-(trifluoromethyl)anilino]carbonimidoyl]aniline?
The InChIKey is AQWXBWCTMWSELT-LSHDLFTRSA-N. The full InChI is InChI=1S/C16H15ClF3N3/c1-10(14-9-12(17)6-7-15(14)21)22-23(2)13-5-3-4-11(8-13)16(18,19)20/h3-9H,21H2,1-2H3/b22-10+.
What are the key properties of 4-chloro-2-[(E)-C-methyl-N-[N-methyl-3-(trifluoromethyl)anilino]carbonimidoyl]aniline?
4-chloro-2-[(E)-C-methyl-N-[N-methyl-3-(trifluoromethyl)anilino]carbonimidoyl]aniline has a molecular weight of 341.76 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(E)-C-methyl-N-[N-methyl-3-(trifluoromethyl)anilino]carbonimidoyl]aniline is sourced from PubChem (CID 89327189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).