3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile

C16H13BrClNO — CID 115962300

IUPAC3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
SMILESCc1cc(Br)cc(CCl)c1OCc1cccc(C#N)c1
InChIInChI=1S/C16H13BrClNO/c1-11-5-15(17)7-14(8-18)16(11)20-10-13-4-2-3-12(6-13)9-19/h2-7H,8,10H2,1H3
InChIKeyFWJLKXMHCVPVSP-UHFFFAOYSA-N
MW350.64 g/mol
LogP4.95
Rot. Bonds4

About 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile

3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile (PubChem CID 115962300) has the molecular formula C16H13BrClNO and a molecular weight of 350.64 g/mol. Its IUPAC name is 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
PubChem CID115962300
Molecular FormulaC16H13BrClNO
Molecular Weight350.64 g/mol
Exact Mass348.99
IUPAC Name3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
SMILESCc1cc(Br)cc(CCl)c1OCc1cccc(C#N)c1
InChIInChI=1S/C16H13BrClNO/c1-11-5-15(17)7-14(8-18)16(11)20-10-13-4-2-3-12(6-13)9-19/h2-7H,8,10H2,1H3
InChIKeyFWJLKXMHCVPVSP-UHFFFAOYSA-N
XLogP4.95
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 54.95
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

3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluorobenzonitrile
CID 115962334
5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene
CID 115962338
5-bromo-1-(chloromethyl)-2-[(2,6-dichlorophenyl)methoxy]-3-methylbenzene
CID 115962273
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene
CID 112621217
5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 115962315
3-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]benzonitrile
CID 79888660
3-chloro-4-[[2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile
CID 102668796
5-bromo-1-(bromomethyl)-2-[(3-fluorophenyl)methoxy]-3-methylbenzene
CID 112621396
3-[[4-(2-aminoethyl)-2,6-dibromophenoxy]methyl]benzonitrile
CID 107739569
4-[[2-(chloromethyl)-6-methylphenoxy]methyl]-3-fluorobenzonitrile
CID 115956515
3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile
CID 43607862
3-[(2-amino-6-bromo-4-chlorophenoxy)methyl]benzonitrile
CID 43379093

Frequently Asked Questions

What is the IUPAC name of 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile (CID 115962300) is 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile is Cc1cc(Br)cc(CCl)c1OCc1cccc(C#N)c1.
What is the InChIKey of 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile?
The InChIKey is FWJLKXMHCVPVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO/c1-11-5-15(17)7-14(8-18)16(11)20-10-13-4-2-3-12(6-13)9-19/h2-7H,8,10H2,1H3.
What are the key properties of 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile?
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile has a molecular weight of 350.64 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 115962300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).