4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile

C16H14BrNO2 — CID 102948608

IUPAC4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
SMILESC[C@@H](O)c1ccc(Br)cc1OCc1ccc(C#N)cc1
InChIInChI=1S/C16H14BrNO2/c1-11(19)15-7-6-14(17)8-16(15)20-10-13-4-2-12(9-18)3-5-13/h2-8,11,19H,10H2,1H3/t11-/m1/s1
InChIKeyWOXIMGCDKBECSU-LLVKDONJSA-N
MW332.20 g/mol
LogP3.95
Rot. Bonds4

About 4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile

4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile (PubChem CID 102948608) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
PubChem CID102948608
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
SMILESC[C@@H](O)c1ccc(Br)cc1OCc1ccc(C#N)cc1
InChIInChI=1S/C16H14BrNO2/c1-11(19)15-7-6-14(17)8-16(15)20-10-13-4-2-12(9-18)3-5-13/h2-8,11,19H,10H2,1H3/t11-/m1/s1
InChIKeyWOXIMGCDKBECSU-LLVKDONJSA-N
XLogP3.95
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile
CID 102948224
1-[4-bromo-2-[(4-methylphenyl)methoxy]phenyl]ethanol
CID 102948306
4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 102949255
4-[[2-[(1S)-1-aminoethyl]-4-bromophenoxy]methyl]benzonitrile
CID 78937287
1-[4-bromo-2-(pyridin-4-ylmethoxy)phenyl]ethanol
CID 102948400
(1R)-1-[4-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]ethanol
CID 102948817
(1R)-1-(4-bromo-2-ethoxyphenyl)ethanol
CID 102948595
(1R)-1-[4-bromo-2-(phenylmethoxymethoxy)phenyl]ethanol
CID 102948849
2-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-4-fluorobenzonitrile
CID 107906176
4-[(4-bromophenyl)methoxy]-3-ethoxybenzonitrile
CID 22681511
4-[[4-bromo-2-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 2440173
4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688418

Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile (CID 102948608) is 4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile is C[C@@H](O)c1ccc(Br)cc1OCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile?
The InChIKey is WOXIMGCDKBECSU-LLVKDONJSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-11(19)15-7-6-14(17)8-16(15)20-10-13-4-2-12(9-18)3-5-13/h2-8,11,19H,10H2,1H3/t11-/m1/s1.
What are the key properties of 4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile?
4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile has a molecular weight of 332.20 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 102948608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).