4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile

C16H14BrFN2O — CID 102946583

IUPAC4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile
SMILESC[C@@H](N)c1ccc(Br)cc1OCc1ccc(C#N)cc1F
InChIInChI=1S/C16H14BrFN2O/c1-10(20)14-5-4-13(17)7-16(14)21-9-12-3-2-11(8-19)6-15(12)18/h2-7,10H,9,20H2,1H3/t10-/m1/s1
InChIKeyYBCOWLRIZFCELT-SNVBAGLBSA-N
MW349.20 g/mol
LogP4.06
Rot. Bonds4

About 4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile

4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile (PubChem CID 102946583) has the molecular formula C16H14BrFN2O and a molecular weight of 349.20 g/mol. Its IUPAC name is 4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile
PubChem CID102946583
Molecular FormulaC16H14BrFN2O
Molecular Weight349.20 g/mol
Exact Mass348.03
IUPAC Name4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile
SMILESC[C@@H](N)c1ccc(Br)cc1OCc1ccc(C#N)cc1F
InChIInChI=1S/C16H14BrFN2O/c1-10(20)14-5-4-13(17)7-16(14)21-9-12-3-2-11(8-19)6-15(12)18/h2-7,10H,9,20H2,1H3/t10-/m1/s1
InChIKeyYBCOWLRIZFCELT-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

4-[[2-[(1S)-1-aminoethyl]-5-bromophenoxy]methyl]-3-methylbenzonitrile
CID 102947267
3-[[2-[(1R)-1-aminoethyl]-4-bromophenoxy]methyl]-4-fluorobenzonitrile
CID 63367878
1-[4-bromo-2-[(2-fluorophenyl)methoxy]phenyl]ethanamine
CID 82975522
4-[(4-bromo-2-fluorophenoxy)methyl]-3-fluorobenzonitrile
CID 28880519
3-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]-4-fluorobenzonitrile
CID 63368105
3-[[2-(1-aminoethyl)-5-methylphenoxy]methyl]-4-fluorobenzonitrile
CID 63640090
(1R)-1-[4-bromo-2-[(5-chloro-2-fluorophenyl)methoxy]phenyl]ethanamine
CID 103046500
4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 102949255
4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile
CID 78937287
(1S)-1-[2-[(4-bromo-2-chlorophenyl)methoxy]-4-fluorophenyl]ethanamine
CID 104862272
(1R)-1-[4-bromo-2-[(2-bromophenyl)methoxy]phenyl]ethanamine
CID 102946671
(1S)-1-[4-bromo-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanamine
CID 106861964

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile (CID 102946583) is 4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile is C[C@@H](N)c1ccc(Br)cc1OCc1ccc(C#N)cc1F.
What is the InChIKey of 4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile?
The InChIKey is YBCOWLRIZFCELT-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H14BrFN2O/c1-10(20)14-5-4-13(17)7-16(14)21-9-12-3-2-11(8-19)6-15(12)18/h2-7,10H,9,20H2,1H3/t10-/m1/s1.
What are the key properties of 4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile?
4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-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 4-[[2-[(1R)-1-aminoethyl]-5-bromophenoxy]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 102946583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).