2-(2-bromo-6-fluoro-4-hydroxy-3-methoxyphenyl)acetonitrile

C9H7BrFNO2 — CID 117403738

IUPAC2-(2-bromo-6-fluoro-4-hydroxy-3-methoxyphenyl)acetonitrile
SMILESCOc1c(O)cc(F)c(CC#N)c1Br
InChIInChI=1S/C9H7BrFNO2/c1-14-9-7(13)4-6(11)5(2-3-12)8(9)10/h4,13H,2H2,1H3
InChIKeyNBLIPQLOMHEQQD-UHFFFAOYSA-N
MW260.06 g/mol
LogP2.37
Rot. Bonds2

About 2-(2-bromo-6-fluoro-4-hydroxy-3-methoxyphenyl)acetonitrile

2-(2-bromo-6-fluoro-4-hydroxy-3-methoxyphenyl)acetonitrile (PubChem CID 117403738) has the molecular formula C9H7BrFNO2 and a molecular weight of 260.06 g/mol. Its IUPAC name is 2-(2-bromo-6-fluoro-4-hydroxy-3-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-6-fluoro-4-hydroxy-3-methoxyphenyl)acetonitrile
PubChem CID117403738
Molecular FormulaC9H7BrFNO2
Molecular Weight260.06 g/mol
Exact Mass258.96
IUPAC Name2-(2-bromo-6-fluoro-4-hydroxy-3-methoxyphenyl)acetonitrile
SMILESCOc1c(O)cc(F)c(CC#N)c1Br
InChIInChI=1S/C9H7BrFNO2/c1-14-9-7(13)4-6(11)5(2-3-12)8(9)10/h4,13H,2H2,1H3
InChIKeyNBLIPQLOMHEQQD-UHFFFAOYSA-N
XLogP2.37
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.06
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminoethyl)-3-bromo-5-fluoro-2-methoxyphenol
CID 117414326
4-(2-aminopropyl)-3-bromo-5-fluoro-2-methoxyphenol
CID 117445537
2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
CID 84805658
2-(2,6-difluoro-4-methoxyphenyl)acetonitrile
CID 3869500
2-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)acetonitrile
CID 117302279
4-[(E)-3-aminoprop-1-enyl]-3-bromo-5-fluoro-2-methoxyphenol
CID 117441571
2-(2-fluoro-6-hydroxy-4-methylphenyl)acetonitrile
CID 171021297
3-bromo-5-fluoro-4-(1-hydroxyethyl)-2-methoxyphenol
CID 117416440
2-(2,4-difluoro-6-methoxyphenyl)acetonitrile
CID 84768896
2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile
CID 84813475
2-[3,5-bis(cyanomethyl)-2,4,6-trimethoxyphenyl]acetonitrile
CID 86065154
2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
CID 84783001

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-fluoro-4-hydroxy-3-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(2-bromo-6-fluoro-4-hydroxy-3-methoxyphenyl)acetonitrile (CID 117403738) is 2-(2-bromo-6-fluoro-4-hydroxy-3-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(2-bromo-6-fluoro-4-hydroxy-3-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(2-bromo-6-fluoro-4-hydroxy-3-methoxyphenyl)acetonitrile is COc1c(O)cc(F)c(CC#N)c1Br.
What is the InChIKey of 2-(2-bromo-6-fluoro-4-hydroxy-3-methoxyphenyl)acetonitrile?
The InChIKey is NBLIPQLOMHEQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO2/c1-14-9-7(13)4-6(11)5(2-3-12)8(9)10/h4,13H,2H2,1H3.
What are the key properties of 2-(2-bromo-6-fluoro-4-hydroxy-3-methoxyphenyl)acetonitrile?
2-(2-bromo-6-fluoro-4-hydroxy-3-methoxyphenyl)acetonitrile has a molecular weight of 260.06 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-fluoro-4-hydroxy-3-methoxyphenyl)acetonitrile is sourced from PubChem (CID 117403738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).