4-cyano-N-methyl-2-(trifluoromethyl)benzenecarboximidoyl chloride

C10H6ClF3N2 — CID 171840023

IUPAC4-cyano-N-methyl-2-(trifluoromethyl)benzenecarboximidoyl chloride
SMILESC/N=C(\Cl)c1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C10H6ClF3N2/c1-16-9(11)7-3-2-6(5-15)4-8(7)10(12,13)14/h2-4H,1H3/b16-9-
InChIKeyFIFFNXDAIPDQLW-SXGWCWSVSA-N
MW246.62 g/mol
LogP3.19
Rot. Bonds1

About 4-cyano-N-methyl-2-(trifluoromethyl)benzenecarboximidoyl chloride

4-cyano-N-methyl-2-(trifluoromethyl)benzenecarboximidoyl chloride (PubChem CID 171840023) has the molecular formula C10H6ClF3N2 and a molecular weight of 246.62 g/mol. Its IUPAC name is 4-cyano-N-methyl-2-(trifluoromethyl)benzenecarboximidoyl chloride.

Molecular Properties

Compound Name4-cyano-N-methyl-2-(trifluoromethyl)benzenecarboximidoyl chloride
PubChem CID171840023
Molecular FormulaC10H6ClF3N2
Molecular Weight246.62 g/mol
Exact Mass246.02
IUPAC Name4-cyano-N-methyl-2-(trifluoromethyl)benzenecarboximidoyl chloride
SMILESC/N=C(\Cl)c1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C10H6ClF3N2/c1-16-9(11)7-3-2-6(5-15)4-8(7)10(12,13)14/h2-4H,1H3/b16-9-
InChIKeyFIFFNXDAIPDQLW-SXGWCWSVSA-N
XLogP3.19
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.62
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-methyl-2-(trifluoromethyl)benzenecarboximidoyl chloride?
The IUPAC name of 4-cyano-N-methyl-2-(trifluoromethyl)benzenecarboximidoyl chloride (CID 171840023) is 4-cyano-N-methyl-2-(trifluoromethyl)benzenecarboximidoyl chloride.
What is the SMILES notation for 4-cyano-N-methyl-2-(trifluoromethyl)benzenecarboximidoyl chloride?
The canonical SMILES for 4-cyano-N-methyl-2-(trifluoromethyl)benzenecarboximidoyl chloride is C/N=C(\Cl)c1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of 4-cyano-N-methyl-2-(trifluoromethyl)benzenecarboximidoyl chloride?
The InChIKey is FIFFNXDAIPDQLW-SXGWCWSVSA-N. The full InChI is InChI=1S/C10H6ClF3N2/c1-16-9(11)7-3-2-6(5-15)4-8(7)10(12,13)14/h2-4H,1H3/b16-9-.
What are the key properties of 4-cyano-N-methyl-2-(trifluoromethyl)benzenecarboximidoyl chloride?
4-cyano-N-methyl-2-(trifluoromethyl)benzenecarboximidoyl chloride has a molecular weight of 246.62 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-methyl-2-(trifluoromethyl)benzenecarboximidoyl chloride is sourced from PubChem (CID 171840023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).