4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]benzonitrile

C15H10Cl3NO — CID 43516336

IUPAC4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2c(Cl)cc(Cl)cc2CCl)cc1
InChIInChI=1S/C15H10Cl3NO/c16-7-12-5-13(17)6-14(18)15(12)20-9-11-3-1-10(8-19)2-4-11/h1-6H,7,9H2
InChIKeyRXCQPTZSQSOJFC-UHFFFAOYSA-N
MW326.61 g/mol
LogP5.18
Rot. Bonds4

About 4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]benzonitrile

4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]benzonitrile (PubChem CID 43516336) has the molecular formula C15H10Cl3NO and a molecular weight of 326.61 g/mol. Its IUPAC name is 4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]benzonitrile
PubChem CID43516336
Molecular FormulaC15H10Cl3NO
Molecular Weight326.61 g/mol
Exact Mass324.98
IUPAC Name4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2c(Cl)cc(Cl)cc2CCl)cc1
InChIInChI=1S/C15H10Cl3NO/c16-7-12-5-13(17)6-14(18)15(12)20-9-11-3-1-10(8-19)2-4-11/h1-6H,7,9H2
InChIKeyRXCQPTZSQSOJFC-UHFFFAOYSA-N
XLogP5.18
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.61
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-chloro-2-(chloromethyl)-6-methoxyphenoxy]methyl]benzonitrile
CID 104666290
1,5-dichloro-3-(chloromethyl)-2-[(3,4-dichlorophenyl)methoxy]benzene
CID 63536214
4-[[2,6-dibromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
CID 107745376
4-[[2-(aminomethyl)-4,6-dichlorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663661
1,5-dichloro-2-[[4-[(2,4-dichloro-6-prop-2-enylphenoxy)methyl]phenyl]methoxy]-3-prop-2-enylbenzene
CID 59551589
1-(bromomethyl)-3,5-dichloro-2-[(4-ethylphenyl)methoxy]benzene
CID 63535878
4-[[2,4-dichloro-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]phenoxy]methyl]benzonitrile
CID 126052946
4-[[2-(2-aminopropyl)-6-chlorophenoxy]methyl]benzonitrile
CID 115958311
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
[4-[(2,4,6-trichlorophenoxy)methyl]phenyl]methanamine
CID 22688679
1,5-dichloro-3-(chloromethyl)-2-(cyclopropylmethoxymethoxy)benzene
CID 106929887
4-[[2,6-dibromo-4-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107738904

Frequently Asked Questions

What is the IUPAC name of 4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]benzonitrile (CID 43516336) is 4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2c(Cl)cc(Cl)cc2CCl)cc1.
What is the InChIKey of 4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]benzonitrile?
The InChIKey is RXCQPTZSQSOJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl3NO/c16-7-12-5-13(17)6-14(18)15(12)20-9-11-3-1-10(8-19)2-4-11/h1-6H,7,9H2.
What are the key properties of 4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]benzonitrile?
4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]benzonitrile has a molecular weight of 326.61 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,4-dichloro-6-(chloromethyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 43516336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).