3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile

C16H14BrNO2 — CID 107658967

IUPAC3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1ccc([C@@H](C)O)cc1Br
InChIInChI=1S/C16H14BrNO2/c1-10-3-4-12(9-18)7-16(10)20-15-6-5-13(11(2)19)8-14(15)17/h3-8,11,19H,1-2H3/t11-/m1/s1
InChIKeyWJTVCELESHHCBP-LLVKDONJSA-N
MW332.20 g/mol
LogP4.47
Rot. Bonds3

About 3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile

3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile (PubChem CID 107658967) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile
PubChem CID107658967
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1Oc1ccc([C@@H](C)O)cc1Br
InChIInChI=1S/C16H14BrNO2/c1-10-3-4-12(9-18)7-16(10)20-15-6-5-13(11(2)19)8-14(15)17/h3-8,11,19H,1-2H3/t11-/m1/s1
InChIKeyWJTVCELESHHCBP-LLVKDONJSA-N
XLogP4.47
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[3-bromo-4-(2,3,5-trimethylphenoxy)phenyl]ethanol
CID 78944847
3-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]-4-methylbenzonitrile
CID 107658696
1-[3-bromo-4-(4-bromo-2-propan-2-ylphenoxy)phenyl]ethanol
CID 115402404
3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile
CID 82798072
3-[4-bromo-2-(bromomethyl)phenoxy]-4-methylbenzonitrile
CID 114061702
3-(2-amino-4-bromophenoxy)-4-methylbenzonitrile
CID 107655195
4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile
CID 43506373
(1S)-1-[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]ethanol
CID 107284879
(1R)-1-[4-(5-bromo-2-methylphenoxy)-3-fluorophenyl]ethanol
CID 107284914
(1S)-1-[3-bromo-4-(4-bromo-2,5-dichlorophenoxy)phenyl]ethanol
CID 107659040
1-[3-bromo-4-(4-chloro-3-methylphenoxy)phenyl]ethanol
CID 63539732
4-[[4-[(1R)-1-hydroxyethyl]-2-methylphenoxy]methyl]-3-methylbenzonitrile
CID 104930204

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile (CID 107658967) is 3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile is Cc1ccc(C#N)cc1Oc1ccc([C@@H](C)O)cc1Br.
What is the InChIKey of 3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile?
The InChIKey is WJTVCELESHHCBP-LLVKDONJSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-10-3-4-12(9-18)7-16(10)20-15-6-5-13(11(2)19)8-14(15)17/h3-8,11,19H,1-2H3/t11-/m1/s1.
What are the key properties of 3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile?
3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile has a molecular weight of 332.20 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile is sourced from PubChem (CID 107658967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).