3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile

C15H11Cl3N2 — CID 114479610

IUPAC3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H11Cl3N2/c1-9-4-10(7-19)2-3-11(9)8-20-15-6-13(17)12(16)5-14(15)18/h2-6,20H,8H2,1H3
InChIKeyGMWSEOQTXLBOPD-UHFFFAOYSA-N
MW325.63 g/mol
LogP5.44
Rot. Bonds3

About 3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile

3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile (PubChem CID 114479610) has the molecular formula C15H11Cl3N2 and a molecular weight of 325.63 g/mol. Its IUPAC name is 3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile
PubChem CID114479610
Molecular FormulaC15H11Cl3N2
Molecular Weight325.63 g/mol
Exact Mass324.00
IUPAC Name3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CNc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H11Cl3N2/c1-9-4-10(7-19)2-3-11(9)8-20-15-6-13(17)12(16)5-14(15)18/h2-6,20H,8H2,1H3
InChIKeyGMWSEOQTXLBOPD-UHFFFAOYSA-N
XLogP5.44
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.63
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2,5-dichloro-4-methylanilino)methyl]-3-methylbenzonitrile
CID 114480755
4-[(4-chloro-2-fluoroanilino)methyl]-3-methylbenzonitrile
CID 114480034
4-chloro-3-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 106862898
3-chloro-4-[(2-chloro-4-methylphenyl)methylamino]benzonitrile
CID 107807744
3-[(2-chloro-4-methylphenyl)methylamino]-4-methylbenzonitrile
CID 106862565
3-chloro-4-[(5-chloro-2-methylanilino)methyl]benzonitrile
CID 102663740
4-[(2-chloro-6-fluoroanilino)methyl]-3-methylbenzonitrile
CID 114480866
3-methyl-4-[(2-propylanilino)methyl]benzonitrile
CID 114480098
4-[(4-methoxy-2-methylanilino)methyl]-3-methylbenzonitrile
CID 114480278
4-[(2-chloro-5-methylanilino)methyl]-3-fluorobenzonitrile
CID 103768039
3-chloro-4-[(4-fluoro-2-methylanilino)methyl]benzonitrile
CID 102663936
2-[(4-cyano-2-methylphenyl)methylamino]-6-fluorobenzonitrile
CID 114479886

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile (CID 114479610) is 3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile is Cc1cc(C#N)ccc1CNc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile?
The InChIKey is GMWSEOQTXLBOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N2/c1-9-4-10(7-19)2-3-11(9)8-20-15-6-13(17)12(16)5-14(15)18/h2-6,20H,8H2,1H3.
What are the key properties of 3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile?
3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile has a molecular weight of 325.63 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2,4,5-trichloroanilino)methyl]benzonitrile is sourced from PubChem (CID 114479610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).