2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile

C15H11Cl3N2O — CID 43773657

IUPAC2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C15H11Cl3N2O/c16-11-7-13(17)15(14(18)8-11)20-9-10-2-1-3-12(6-10)21-5-4-19/h1-3,6-8,20H,5,9H2
InChIKeyHAYCQLPDODNJMX-UHFFFAOYSA-N
MW341.63 g/mol
LogP5.16
Rot. Bonds5

About 2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile

2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile (PubChem CID 43773657) has the molecular formula C15H11Cl3N2O and a molecular weight of 341.63 g/mol. Its IUPAC name is 2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile
PubChem CID43773657
Molecular FormulaC15H11Cl3N2O
Molecular Weight341.63 g/mol
Exact Mass339.99
IUPAC Name2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1cccc(CNc2c(Cl)cc(Cl)cc2Cl)c1
InChIInChI=1S/C15H11Cl3N2O/c16-11-7-13(17)15(14(18)8-11)20-9-10-2-1-3-12(6-10)21-5-4-19/h1-3,6-8,20H,5,9H2
InChIKeyHAYCQLPDODNJMX-UHFFFAOYSA-N
XLogP5.16
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.63
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(2-bromo-3-chloroanilino)methyl]phenoxy]acetonitrile
CID 103478348
2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43772613
4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43780518
2-[3-[(3-hydroxyanilino)methyl]phenoxy]acetonitrile
CID 43770960
2-[4-[[3-(cyanomethoxy)phenyl]methylamino]phenyl]acetonitrile
CID 43786394
2-[3-[(4-propan-2-ylanilino)methyl]phenoxy]acetonitrile
CID 43760546
2-[3-[[(1,3,5-trimethylpyrazol-4-yl)amino]methyl]phenoxy]acetonitrile
CID 43768806
2-[3-[[3-(hydroxymethyl)anilino]methyl]phenoxy]acetonitrile
CID 43784672
2-[3-[(2,4,5-trifluoroanilino)methyl]phenoxy]acetonitrile
CID 62815711
2-[3-[(4-ethylanilino)methyl]phenoxy]acetonitrile
CID 43764258
2-[4-[(3-ethoxyphenyl)methylamino]phenoxy]acetonitrile
CID 60871975
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile (CID 43773657) is 2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile is N#CCOc1cccc(CNc2c(Cl)cc(Cl)cc2Cl)c1.
What is the InChIKey of 2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile?
The InChIKey is HAYCQLPDODNJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl3N2O/c16-11-7-13(17)15(14(18)8-11)20-9-10-2-1-3-12(6-10)21-5-4-19/h1-3,6-8,20H,5,9H2.
What are the key properties of 2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile?
2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile has a molecular weight of 341.63 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43773657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).