2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile

C15H10BrClFNO — CID 107906213

IUPAC2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1COc1ccc(Br)cc1CCl
InChIInChI=1S/C15H10BrClFNO/c16-13-2-4-15(11(5-13)7-17)20-9-12-6-14(18)3-1-10(12)8-19/h1-6H,7,9H2
InChIKeyLDQZIXSHRCMVRS-UHFFFAOYSA-N
MW354.61 g/mol
LogP4.78
Rot. Bonds4

About 2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile

2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile (PubChem CID 107906213) has the molecular formula C15H10BrClFNO and a molecular weight of 354.61 g/mol. Its IUPAC name is 2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile
PubChem CID107906213
Molecular FormulaC15H10BrClFNO
Molecular Weight354.61 g/mol
Exact Mass352.96
IUPAC Name2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)cc1COc1ccc(Br)cc1CCl
InChIInChI=1S/C15H10BrClFNO/c16-13-2-4-15(11(5-13)7-17)20-9-12-6-14(18)3-1-10(12)8-19/h1-6H,7,9H2
InChIKeyLDQZIXSHRCMVRS-UHFFFAOYSA-N
XLogP4.78
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.61
LogP ≤ 54.78
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

2-bromo-1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzene
CID 28981493
2-[(2,4-difluorophenoxy)methyl]-4-fluorobenzonitrile
CID 103760279
4-bromo-2-[(2-cyano-5-fluorophenyl)methoxy]benzoic acid
CID 64768322
2-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-4-fluorobenzonitrile
CID 107906176
2-[[2-(aminomethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107902675
2-[[2-(2-aminoethyl)-4-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107906833
2-[(2-bromo-4-methoxyphenoxy)methyl]-4-fluorobenzonitrile
CID 104704645
1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-3,5-difluorobenzene
CID 105404283
2-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-4-fluorobenzonitrile
CID 107906244
4-bromo-2-(chloromethyl)-1-[(2-fluorophenyl)methoxy]benzene
CID 28981507
2-[(2-bromo-4-formylphenoxy)methyl]-4-fluorobenzonitrile
CID 103760238
4-fluoro-2-[(2-methoxy-4-methylphenoxy)methyl]benzonitrile
CID 103759966

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile (CID 107906213) is 2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)cc1COc1ccc(Br)cc1CCl.
What is the InChIKey of 2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile?
The InChIKey is LDQZIXSHRCMVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrClFNO/c16-13-2-4-15(11(5-13)7-17)20-9-12-6-14(18)3-1-10(12)8-19/h1-6H,7,9H2.
What are the key properties of 2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile?
2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile has a molecular weight of 354.61 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 107906213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).