1-isocyano-4-methyl-2-[4-(trifluoromethyl)phenyl]benzene

C15H10F3N — CID 122188194

IUPAC1-isocyano-4-methyl-2-[4-(trifluoromethyl)phenyl]benzene
SMILES[C-]#[N+]c1ccc(C)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10F3N/c1-10-3-8-14(19-2)13(9-10)11-4-6-12(7-5-11)15(16,17)18/h3-9H,1H3
InChIKeyPWXLUKPBTHNPTN-UHFFFAOYSA-N
MW261.25 g/mol
LogP5.23
Rot. Bonds1

About 1-isocyano-4-methyl-2-[4-(trifluoromethyl)phenyl]benzene

1-isocyano-4-methyl-2-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 122188194) has the molecular formula C15H10F3N and a molecular weight of 261.25 g/mol. Its IUPAC name is 1-isocyano-4-methyl-2-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-isocyano-4-methyl-2-[4-(trifluoromethyl)phenyl]benzene
PubChem CID122188194
Molecular FormulaC15H10F3N
Molecular Weight261.25 g/mol
Exact Mass261.08
IUPAC Name1-isocyano-4-methyl-2-[4-(trifluoromethyl)phenyl]benzene
SMILES[C-]#[N+]c1ccc(C)cc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10F3N/c1-10-3-8-14(19-2)13(9-10)11-4-6-12(7-5-11)15(16,17)18/h3-9H,1H3
InChIKeyPWXLUKPBTHNPTN-UHFFFAOYSA-N
XLogP5.23
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.25
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-isocyano-4-methyl-2-[4-(trifluoromethyl)phenyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-4-methyl-2-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-isocyano-4-methyl-2-[4-(trifluoromethyl)phenyl]benzene (CID 122188194) is 1-isocyano-4-methyl-2-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-isocyano-4-methyl-2-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-isocyano-4-methyl-2-[4-(trifluoromethyl)phenyl]benzene is [C-]#[N+]c1ccc(C)cc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-isocyano-4-methyl-2-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is PWXLUKPBTHNPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N/c1-10-3-8-14(19-2)13(9-10)11-4-6-12(7-5-11)15(16,17)18/h3-9H,1H3.
What are the key properties of 1-isocyano-4-methyl-2-[4-(trifluoromethyl)phenyl]benzene?
1-isocyano-4-methyl-2-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 261.25 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-4-methyl-2-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 122188194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).