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

C16H14BrNO2 — CID 63366051

IUPAC2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
SMILESC[C@@H](O)c1cc(Br)ccc1OCc1ccccc1C#N
InChIInChI=1S/C16H14BrNO2/c1-11(19)15-8-14(17)6-7-16(15)20-10-13-5-3-2-4-12(13)9-18/h2-8,11,19H,10H2,1H3/t11-/m1/s1
InChIKeyXRJBMYVDPDQUTK-LLVKDONJSA-N
MW332.20 g/mol
LogP3.95
Rot. Bonds4

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

2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile (PubChem CID 63366051) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
PubChem CID63366051
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
SMILESC[C@@H](O)c1cc(Br)ccc1OCc1ccccc1C#N
InChIInChI=1S/C16H14BrNO2/c1-11(19)15-8-14(17)6-7-16(15)20-10-13-5-3-2-4-12(13)9-18/h2-8,11,19H,10H2,1H3/t11-/m1/s1
InChIKeyXRJBMYVDPDQUTK-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

(1S)-1-[5-bromo-2-[(2-bromophenyl)methoxy]phenyl]ethanol
CID 55189545
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
2-[(2-propan-2-ylphenoxy)methyl]benzonitrile
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4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102668663
(1S)-1-[5-bromo-2-[(4-bromo-2-chlorophenyl)methoxy]phenyl]ethanol
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1-[5-bromo-2-[(5-bromo-2-fluorophenyl)methoxy]phenyl]ethanol
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2-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-4-fluorobenzonitrile
CID 107906176
(1S)-1-[5-bromo-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanol
CID 78944614
2-[[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 107720579
2-[(2-butan-2-ylphenoxy)methyl]benzonitrile
CID 43080642
2-[(4-amino-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile
CID 65217468
1-[5-bromo-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 82866339

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile (CID 63366051) is 2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile is C[C@@H](O)c1cc(Br)ccc1OCc1ccccc1C#N.
What is the InChIKey of 2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile?
The InChIKey is XRJBMYVDPDQUTK-LLVKDONJSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-11(19)15-8-14(17)6-7-16(15)20-10-13-5-3-2-4-12(13)9-18/h2-8,11,19H,10H2,1H3/t11-/m1/s1.
What are the key properties of 2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile?
2-[[4-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 2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 63366051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).