3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile

C10H9BrFNO — CID 84805684

IUPAC3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile
SMILESCOc1cc(F)c(CCC#N)cc1Br
InChIInChI=1S/C10H9BrFNO/c1-14-10-6-9(12)7(3-2-4-13)5-8(10)11/h5-6H,2-3H2,1H3
InChIKeyISCYJTJVQCQYAR-UHFFFAOYSA-N
MW258.09 g/mol
LogP3.05
Rot. Bonds3

About 3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile

3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile (PubChem CID 84805684) has the molecular formula C10H9BrFNO and a molecular weight of 258.09 g/mol. Its IUPAC name is 3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile
PubChem CID84805684
Molecular FormulaC10H9BrFNO
Molecular Weight258.09 g/mol
Exact Mass256.99
IUPAC Name3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile
SMILESCOc1cc(F)c(CCC#N)cc1Br
InChIInChI=1S/C10H9BrFNO/c1-14-10-6-9(12)7(3-2-4-13)5-8(10)11/h5-6H,2-3H2,1H3
InChIKeyISCYJTJVQCQYAR-UHFFFAOYSA-N
XLogP3.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.09
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-bromo-2-fluoro-4-methoxyphenyl)acetonitrile
CID 84802361
3-(4-bromo-2,5-difluorophenyl)propanenitrile
CID 84802994
2-(5-bromo-2-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 84710711
3-(3-bromo-5-fluoro-2-methoxyphenyl)propanenitrile
CID 84805686
3-(2-bromo-5-methoxy-4-methylphenyl)propanenitrile
CID 68530926
3-(4-bromo-5-chloro-2-fluorophenyl)propanenitrile
CID 84807102
N-[(5-bromo-2-fluoro-4-methoxyphenyl)methyl]-N-methylhydroxylamine
CID 84807291
1-bromo-4-ethyl-5-fluoro-2-methoxybenzene
CID 144671819
3-(2-bromo-5-fluorophenyl)propanenitrile
CID 53434281
3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanenitrile
CID 116927396
2-(2-bromo-5-fluoro-4-methoxyphenyl)acetonitrile
CID 19261417
2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile
CID 84802364

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile?
The IUPAC name of 3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile (CID 84805684) is 3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile.
What is the SMILES notation for 3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile?
The canonical SMILES for 3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile is COc1cc(F)c(CCC#N)cc1Br.
What is the InChIKey of 3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile?
The InChIKey is ISCYJTJVQCQYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO/c1-14-10-6-9(12)7(3-2-4-13)5-8(10)11/h5-6H,2-3H2,1H3.
What are the key properties of 3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile?
3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile has a molecular weight of 258.09 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile is sourced from PubChem (CID 84805684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).