2-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]-4-(trifluoromethyl)aniline

C10H10F3N3 — CID 123965171

IUPAC2-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]-4-(trifluoromethyl)aniline
SMILESC=N/N=C(/C)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C10H10F3N3/c1-6(16-15-2)8-5-7(10(11,12)13)3-4-9(8)14/h3-5H,2,14H2,1H3/b16-6-
InChIKeyVBYGDAZEKANDFS-SOFYXZRVSA-N
MW229.21 g/mol
LogP2.71
Rot. Bonds2

About 2-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]-4-(trifluoromethyl)aniline

2-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]-4-(trifluoromethyl)aniline (PubChem CID 123965171) has the molecular formula C10H10F3N3 and a molecular weight of 229.21 g/mol. Its IUPAC name is 2-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]-4-(trifluoromethyl)aniline
PubChem CID123965171
Molecular FormulaC10H10F3N3
Molecular Weight229.21 g/mol
Exact Mass229.08
IUPAC Name2-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]-4-(trifluoromethyl)aniline
SMILESC=N/N=C(/C)c1cc(C(F)(F)F)ccc1N
InChIInChI=1S/C10H10F3N3/c1-6(16-15-2)8-5-7(10(11,12)13)3-4-9(8)14/h3-5H,2,14H2,1H3/b16-6-
InChIKeyVBYGDAZEKANDFS-SOFYXZRVSA-N
XLogP2.71
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 52.71
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 2-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]-4-(trifluoromethyl)aniline (CID 123965171) is 2-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]-4-(trifluoromethyl)aniline is C=N/N=C(/C)c1cc(C(F)(F)F)ccc1N.
What is the InChIKey of 2-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]-4-(trifluoromethyl)aniline?
The InChIKey is VBYGDAZEKANDFS-SOFYXZRVSA-N. The full InChI is InChI=1S/C10H10F3N3/c1-6(16-15-2)8-5-7(10(11,12)13)3-4-9(8)14/h3-5H,2,14H2,1H3/b16-6-.
What are the key properties of 2-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]-4-(trifluoromethyl)aniline?
2-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]-4-(trifluoromethyl)aniline has a molecular weight of 229.21 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-C-methyl-N-(methylideneamino)carbonimidoyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 123965171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).