2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile

C16H14BrNO — CID 22688294

IUPAC2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile
SMILESCCc1ccc(OCc2ccccc2C#N)c(Br)c1
InChIInChI=1S/C16H14BrNO/c1-2-12-7-8-16(15(17)9-12)19-11-14-6-4-3-5-13(14)10-18/h3-9H,2,11H2,1H3
InChIKeyFQFIEDHYADYLFU-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.46
Rot. Bonds4

About 2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile

2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile (PubChem CID 22688294) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile
PubChem CID22688294
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile
SMILESCCc1ccc(OCc2ccccc2C#N)c(Br)c1
InChIInChI=1S/C16H14BrNO/c1-2-12-7-8-16(15(17)9-12)19-11-14-6-4-3-5-13(14)10-18/h3-9H,2,11H2,1H3
InChIKeyFQFIEDHYADYLFU-UHFFFAOYSA-N
XLogP4.46
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]benzonitrile
CID 63050960
2-[(2,5-dibromo-4-methoxyphenoxy)methyl]benzonitrile
CID 79415751
3-[[2-bromo-4-(methylaminomethyl)phenoxy]methyl]-2-fluorobenzonitrile
CID 107114250
2-[[2,6-dibromo-4-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 107741779
2-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]benzonitrile
CID 29279674
(E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
CID 7257980
2-[(4-bromo-2,3,6-trimethylphenoxy)methyl]benzonitrile
CID 22688304
2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 21374741
2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 63366051
3-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 8977260
2-[[4-(1,3-benzothiazol-2-yl)-2-bromophenoxy]methyl]benzonitrile
CID 126202262
2-[[4-(hydroxymethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319804

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile?
The IUPAC name of 2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile (CID 22688294) is 2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile?
The canonical SMILES for 2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile is CCc1ccc(OCc2ccccc2C#N)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile?
The InChIKey is FQFIEDHYADYLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO/c1-2-12-7-8-16(15(17)9-12)19-11-14-6-4-3-5-13(14)10-18/h3-9H,2,11H2,1H3.
What are the key properties of 2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile?
2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile has a molecular weight of 316.20 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-ethylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 22688294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).