4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-2-fluorobenzonitrile

C16H14BrFN2O — CID 82955138

IUPAC4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-2-fluorobenzonitrile
SMILESCNC(C)c1cc(Br)ccc1Oc1ccc(C#N)c(F)c1
InChIInChI=1S/C16H14BrFN2O/c1-10(20-2)14-7-12(17)4-6-16(14)21-13-5-3-11(9-19)15(18)8-13/h3-8,10,20H,1-2H3
InChIKeyMFQGUKHMCKCDNO-UHFFFAOYSA-N
MW349.20 g/mol
LogP4.53
Rot. Bonds4

About 4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-2-fluorobenzonitrile

4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-2-fluorobenzonitrile (PubChem CID 82955138) has the molecular formula C16H14BrFN2O and a molecular weight of 349.20 g/mol. Its IUPAC name is 4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-2-fluorobenzonitrile
PubChem CID82955138
Molecular FormulaC16H14BrFN2O
Molecular Weight349.20 g/mol
Exact Mass348.03
IUPAC Name4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-2-fluorobenzonitrile
SMILESCNC(C)c1cc(Br)ccc1Oc1ccc(C#N)c(F)c1
InChIInChI=1S/C16H14BrFN2O/c1-10(20-2)14-7-12(17)4-6-16(14)21-13-5-3-11(9-19)15(18)8-13/h3-8,10,20H,1-2H3
InChIKeyMFQGUKHMCKCDNO-UHFFFAOYSA-N
XLogP4.53
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-2-(3,5-dichlorophenoxy)phenyl]-N-methylethanamine
CID 82976164
4-(4-bromo-2-propan-2-ylphenoxy)-2-chlorobenzonitrile
CID 115401793
1-[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]-N-methylethanamine
CID 107169524
4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]benzamide
CID 82955481
1-[4-(4-bromo-2-propan-2-ylphenoxy)phenyl]-N-methylethanamine
CID 115402371
3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile
CID 107665492
1-[5-bromo-2-(2-propan-2-ylphenoxy)phenyl]-N-methylethanamine
CID 82956259
2-bromo-4-(5-bromo-2-fluorophenoxy)benzonitrile
CID 107277110
4-[3-chloro-4-[1-(methylamino)ethyl]phenoxy]-3-fluorobenzonitrile
CID 107665547
1-[5-bromo-2-(2,4-dimethylphenoxy)phenyl]-N-methylethanamine
CID 82975637
2-fluoro-4-[2-[(1S)-1-hydroxypropyl]phenoxy]benzonitrile
CID 103960657
5-bromo-2-(3,5-difluorophenoxy)benzonitrile
CID 114891054

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-2-fluorobenzonitrile (CID 82955138) is 4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-2-fluorobenzonitrile is CNC(C)c1cc(Br)ccc1Oc1ccc(C#N)c(F)c1.
What is the InChIKey of 4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-2-fluorobenzonitrile?
The InChIKey is MFQGUKHMCKCDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O/c1-10(20-2)14-7-12(17)4-6-16(14)21-13-5-3-11(9-19)15(18)8-13/h3-8,10,20H,1-2H3.
What are the key properties of 4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-2-fluorobenzonitrile?
4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-2-fluorobenzonitrile has a molecular weight of 349.20 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-[1-(methylamino)ethyl]phenoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 82955138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).