3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile

C16H14BrFN2O — CID 63367878

IUPAC3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile
SMILESC[C@@H](N)c1cc(Br)ccc1OCc1cc(C#N)ccc1F
InChIInChI=1S/C16H14BrFN2O/c1-10(20)14-7-13(17)3-5-16(14)21-9-12-6-11(8-19)2-4-15(12)18/h2-7,10H,9,20H2,1H3/t10-/m1/s1
InChIKeyVQRGFMIUZLOMIU-SNVBAGLBSA-N
MW349.20 g/mol
LogP4.06
Rot. Bonds4

About 3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile

3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile (PubChem CID 63367878) has the molecular formula C16H14BrFN2O and a molecular weight of 349.20 g/mol. Its IUPAC name is 3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile
PubChem CID63367878
Molecular FormulaC16H14BrFN2O
Molecular Weight349.20 g/mol
Exact Mass348.03
IUPAC Name3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile
SMILESC[C@@H](N)c1cc(Br)ccc1OCc1cc(C#N)ccc1F
InChIInChI=1S/C16H14BrFN2O/c1-10(20)14-7-13(17)3-5-16(14)21-9-12-6-11(8-19)2-4-15(12)18/h2-7,10H,9,20H2,1H3/t10-/m1/s1
InChIKeyVQRGFMIUZLOMIU-SNVBAGLBSA-N
XLogP4.06
TPSA59.04 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 ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-bromo-2-[(2,5-difluorophenyl)methoxy]phenyl]ethanamine
CID 62369042
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 43324600
4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile
CID 102946583
3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 63368105
4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile
CID 78937287
3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile
CID 63640090
3-[[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 107718208
3-[(2-acetyl-4-bromophenoxy)methyl]-4-fluorobenzonitrile
CID 60705974
(1R)-1-[5-bromo-2-[(2,3-difluorophenyl)methoxy]phenyl]ethanamine
CID 78936952
4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile
CID 102947267
1-[5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]phenyl]ethanol
CID 63533682
4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663705

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile (CID 63367878) is 3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile is C[C@@H](N)c1cc(Br)ccc1OCc1cc(C#N)ccc1F.
What is the InChIKey of 3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile?
The InChIKey is VQRGFMIUZLOMIU-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14BrFN2O/c1-10(20)14-7-13(17)3-5-16(14)21-9-12-6-11(8-19)2-4-15(12)18/h2-7,10H,9,20H2,1H3/t10-/m1/s1.
What are the key properties of 3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile?
3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile has a molecular weight of 349.20 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 63367878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).