3-[4-(bromomethyl)-2,6-difluorophenoxy]-N,N-dimethylaniline

C15H14BrF2NO — CID 107088145

IUPAC3-[4-(bromomethyl)-2,6-difluorophenoxy]-N,N-dimethylaniline
SMILESCN(C)c1cccc(Oc2c(F)cc(CBr)cc2F)c1
InChIInChI=1S/C15H14BrF2NO/c1-19(2)11-4-3-5-12(8-11)20-15-13(17)6-10(9-16)7-14(15)18/h3-8H,9H2,1-2H3
InChIKeyBAPQONPXKPZZIV-UHFFFAOYSA-N
MW342.18 g/mol
LogP4.72
Rot. Bonds4

About 3-[4-(bromomethyl)-2,6-difluorophenoxy]-N,N-dimethylaniline

3-[4-(bromomethyl)-2,6-difluorophenoxy]-N,N-dimethylaniline (PubChem CID 107088145) has the molecular formula C15H14BrF2NO and a molecular weight of 342.18 g/mol. Its IUPAC name is 3-[4-(bromomethyl)-2,6-difluorophenoxy]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[4-(bromomethyl)-2,6-difluorophenoxy]-N,N-dimethylaniline
PubChem CID107088145
Molecular FormulaC15H14BrF2NO
Molecular Weight342.18 g/mol
Exact Mass341.02
IUPAC Name3-[4-(bromomethyl)-2,6-difluorophenoxy]-N,N-dimethylaniline
SMILESCN(C)c1cccc(Oc2c(F)cc(CBr)cc2F)c1
InChIInChI=1S/C15H14BrF2NO/c1-19(2)11-4-3-5-12(8-11)20-15-13(17)6-10(9-16)7-14(15)18/h3-8H,9H2,1-2H3
InChIKeyBAPQONPXKPZZIV-UHFFFAOYSA-N
XLogP4.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 54.72
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

5-(bromomethyl)-2-(3,4-dimethylphenoxy)-1,3-difluorobenzene
CID 107086989
3-[4-[3-(dimethylamino)phenoxy]-3,5-difluorophenyl]-2-methylprop-2-enoic acid
CID 67567858
4-[4-(bromomethyl)-2,6-difluorophenoxy]-2-fluorobenzonitrile
CID 107088864
3-[3-(2-aminoethyl)-5-fluorophenoxy]-N,N-dimethylaniline
CID 106533464
5-(bromomethyl)-2-(2,3-difluorophenoxy)-1,3-difluorobenzene
CID 107088431
4-(bromomethyl)-2,6-difluoro-N-methyl-N-(3-methylphenyl)aniline
CID 107082587
5-(bromomethyl)-2-[2-(3-bromophenoxy)ethoxy]-1,3-difluorobenzene
CID 79881360
3-(3-methoxyphenoxy)-N,N-dimethylaniline
CID 138490404
5-(chloromethyl)-1,3-difluoro-2-(3-fluorophenoxy)benzene
CID 63076376
2-[3-(dimethylamino)phenoxy]-6-fluorobenzonitrile
CID 79512940
2-[4-(3-bromophenoxy)-3,5-difluorophenyl]ethanamine
CID 63802444
3-chloro-2-[3-(dimethylamino)phenoxy]benzoic acid
CID 104629531

Frequently Asked Questions

What is the IUPAC name of 3-[4-(bromomethyl)-2,6-difluorophenoxy]-N,N-dimethylaniline?
The IUPAC name of 3-[4-(bromomethyl)-2,6-difluorophenoxy]-N,N-dimethylaniline (CID 107088145) is 3-[4-(bromomethyl)-2,6-difluorophenoxy]-N,N-dimethylaniline.
What is the SMILES notation for 3-[4-(bromomethyl)-2,6-difluorophenoxy]-N,N-dimethylaniline?
The canonical SMILES for 3-[4-(bromomethyl)-2,6-difluorophenoxy]-N,N-dimethylaniline is CN(C)c1cccc(Oc2c(F)cc(CBr)cc2F)c1.
What is the InChIKey of 3-[4-(bromomethyl)-2,6-difluorophenoxy]-N,N-dimethylaniline?
The InChIKey is BAPQONPXKPZZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO/c1-19(2)11-4-3-5-12(8-11)20-15-13(17)6-10(9-16)7-14(15)18/h3-8H,9H2,1-2H3.
What are the key properties of 3-[4-(bromomethyl)-2,6-difluorophenoxy]-N,N-dimethylaniline?
3-[4-(bromomethyl)-2,6-difluorophenoxy]-N,N-dimethylaniline has a molecular weight of 342.18 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(bromomethyl)-2,6-difluorophenoxy]-N,N-dimethylaniline is sourced from PubChem (CID 107088145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).