4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile

C16H13BrClNO2 — CID 102668663

IUPAC4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile
SMILESCC(O)c1cc(Br)ccc1OCc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H13BrClNO2/c1-10(20)14-7-13(17)4-5-16(14)21-9-12-3-2-11(8-19)6-15(12)18/h2-7,10,20H,9H2,1H3
InChIKeyAUJQHNXGTOGLCJ-UHFFFAOYSA-N
MW366.64 g/mol
LogP4.61
Rot. Bonds4

About 4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile

4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile (PubChem CID 102668663) has the molecular formula C16H13BrClNO2 and a molecular weight of 366.64 g/mol. Its IUPAC name is 4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile
PubChem CID102668663
Molecular FormulaC16H13BrClNO2
Molecular Weight366.64 g/mol
Exact Mass364.98
IUPAC Name4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile
SMILESCC(O)c1cc(Br)ccc1OCc1ccc(C#N)cc1Cl
InChIInChI=1S/C16H13BrClNO2/c1-10(20)14-7-13(17)4-5-16(14)21-9-12-3-2-11(8-19)6-15(12)18/h2-7,10,20H,9H2,1H3
InChIKeyAUJQHNXGTOGLCJ-UHFFFAOYSA-N
XLogP4.61
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.64
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 102668674
3-chloro-4-[[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 102668673
(1S)-1-[5-bromo-2-[(4-bromo-2-chlorophenyl)methoxy]phenyl]ethanol
CID 104862353
4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102665843
3-chloro-4-[(2,4-dibromophenoxy)methyl]benzonitrile
CID 102665938
4-[[5-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]methyl]-3-methylbenzonitrile
CID 102949255
(1R)-1-[4-bromo-2-[(4-bromo-2-chlorophenyl)methoxy]phenyl]ethanol
CID 102948801
1-[2-[(2-chloro-4-methylphenyl)methoxy]-5-methylphenyl]ethanol
CID 106864318
2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 63366051
4-[(2-bromo-4-methylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665839
1-[5-bromo-2-[(2-chloro-5-fluorophenyl)methoxy]phenyl]ethanol
CID 102616484
4-[[2-[(1S)-1-aminoethyl]-4-fluorophenoxy]methyl]-3-chlorobenzonitrile
CID 102663705

Frequently Asked Questions

What is the IUPAC name of 4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile (CID 102668663) is 4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile is CC(O)c1cc(Br)ccc1OCc1ccc(C#N)cc1Cl.
What is the InChIKey of 4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile?
The InChIKey is AUJQHNXGTOGLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO2/c1-10(20)14-7-13(17)4-5-16(14)21-9-12-3-2-11(8-19)6-15(12)18/h2-7,10,20H,9H2,1H3.
What are the key properties of 4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile?
4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile has a molecular weight of 366.64 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-bromo-2-(1-hydroxyethyl)phenoxy]methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102668663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).