3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile

C16H14BrFN2O — CID 107114250

IUPAC3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile
SMILESCNCc1ccc(OCc2cccc(C#N)c2F)c(Br)c1
InChIInChI=1S/C16H14BrFN2O/c1-20-9-11-5-6-15(14(17)7-11)21-10-13-4-2-3-12(8-19)16(13)18/h2-7,20H,9-10H2,1H3
InChIKeyFSPUMGDVLHFLNN-UHFFFAOYSA-N
MW349.20 g/mol
LogP3.76
Rot. Bonds5

About 3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile

3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile (PubChem CID 107114250) has the molecular formula C16H14BrFN2O and a molecular weight of 349.20 g/mol. Its IUPAC name is 3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile
PubChem CID107114250
Molecular FormulaC16H14BrFN2O
Molecular Weight349.20 g/mol
Exact Mass348.03
IUPAC Name3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile
SMILESCNCc1ccc(OCc2cccc(C#N)c2F)c(Br)c1
InChIInChI=1S/C16H14BrFN2O/c1-20-9-11-5-6-15(14(17)7-11)21-10-13-4-2-3-12(8-19)16(13)18/h2-7,20H,9-10H2,1H3
InChIKeyFSPUMGDVLHFLNN-UHFFFAOYSA-N
XLogP3.76
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107118657
1-[3-bromo-4-[(2-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 63045660
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
CID 63050960
2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile
CID 22688294
3-[[2,6-dibromo-4-(bromomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107745776
1-[4-[(2,3-difluorophenyl)methoxy]-3-fluorophenyl]-N-methylmethanamine
CID 107686784
3-[[4-(aminomethyl)-2-fluorophenoxy]methyl]-2-fluorobenzonitrile
CID 107686265
1-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 63045148
2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107741779
3-[(2-amino-4-bromo-5-fluorophenoxy)methyl]-2-fluorobenzonitrile
CID 107113784
2-fluoro-3-[(2,4,6-tribromophenoxy)methyl]benzonitrile
CID 107115160
3-[[4-(2-aminoethyl)-2-chlorophenoxy]methyl]-2-fluorobenzonitrile
CID 107119201

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile (CID 107114250) is 3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile is CNCc1ccc(OCc2cccc(C#N)c2F)c(Br)c1.
What is the InChIKey of 3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile?
The InChIKey is FSPUMGDVLHFLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O/c1-20-9-11-5-6-15(14(17)7-11)21-10-13-4-2-3-12(8-19)16(13)18/h2-7,20H,9-10H2,1H3.
What are the key properties of 3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile?
3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile has a molecular weight of 349.20 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).