4-[(2,3,6-trichlorophenyl)methylamino]benzonitrile

C14H9Cl3N2 — CID 43763783

IUPAC4-[(2,3,6-trichlorophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C14H9Cl3N2/c15-12-5-6-13(16)14(17)11(12)8-19-10-3-1-9(7-18)2-4-10/h1-6,19H,8H2
InChIKeySGRFJLJIIMNLRB-UHFFFAOYSA-N
MW311.60 g/mol
LogP5.13
Rot. Bonds3

About 4-[(2,3,6-trichlorophenyl)methylamino]benzonitrile

4-[(2,3,6-trichlorophenyl)methylamino]benzonitrile (PubChem CID 43763783) has the molecular formula C14H9Cl3N2 and a molecular weight of 311.60 g/mol. Its IUPAC name is 4-[(2,3,6-trichlorophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(2,3,6-trichlorophenyl)methylamino]benzonitrile
PubChem CID43763783
Molecular FormulaC14H9Cl3N2
Molecular Weight311.60 g/mol
Exact Mass309.98
IUPAC Name4-[(2,3,6-trichlorophenyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCc2c(Cl)ccc(Cl)c2Cl)cc1
InChIInChI=1S/C14H9Cl3N2/c15-12-5-6-13(16)14(17)11(12)8-19-10-3-1-9(7-18)2-4-10/h1-6,19H,8H2
InChIKeySGRFJLJIIMNLRB-UHFFFAOYSA-N
XLogP5.13
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.60
LogP ≤ 55.13
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-ethoxy-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43234695
2-[4-[(2,3,6-trichlorophenyl)methylamino]phenyl]ethanol
CID 78968853
3-chloro-4-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43772414
4-[(4-chloroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037544
4-[(2-chloro-5-nitrophenyl)methylamino]benzonitrile
CID 43462279
3-chloro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43762080
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168579564
2-[4-[(2,6-dichlorophenyl)methylamino]phenyl]acetonitrile
CID 43231843
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzonitrile
CID 43034901
4-[(3-chloro-1-benzothiophen-2-yl)methylamino]benzonitrile
CID 63422683
4-[(2-bromo-5-chlorophenyl)methylamino]benzonitrile
CID 66159273
4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,6-trichlorophenyl)methylamino]benzonitrile?
The IUPAC name of 4-[(2,3,6-trichlorophenyl)methylamino]benzonitrile (CID 43763783) is 4-[(2,3,6-trichlorophenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-[(2,3,6-trichlorophenyl)methylamino]benzonitrile?
The canonical SMILES for 4-[(2,3,6-trichlorophenyl)methylamino]benzonitrile is N#Cc1ccc(NCc2c(Cl)ccc(Cl)c2Cl)cc1.
What is the InChIKey of 4-[(2,3,6-trichlorophenyl)methylamino]benzonitrile?
The InChIKey is SGRFJLJIIMNLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3N2/c15-12-5-6-13(16)14(17)11(12)8-19-10-3-1-9(7-18)2-4-10/h1-6,19H,8H2.
What are the key properties of 4-[(2,3,6-trichlorophenyl)methylamino]benzonitrile?
4-[(2,3,6-trichlorophenyl)methylamino]benzonitrile has a molecular weight of 311.60 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,6-trichlorophenyl)methylamino]benzonitrile is sourced from PubChem (CID 43763783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).