2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile

C10H9BrFNO — CID 84805658

IUPAC2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
SMILESCOc1c(F)cc(Br)c(C)c1CC#N
InChIInChI=1S/C10H9BrFNO/c1-6-7(3-4-13)10(14-2)9(12)5-8(6)11/h5H,3H2,1-2H3
InChIKeyKXQDSDBACGNWGB-UHFFFAOYSA-N
MW258.09 g/mol
LogP2.97
Rot. Bonds2

About 2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile

2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile (PubChem CID 84805658) has the molecular formula C10H9BrFNO and a molecular weight of 258.09 g/mol. Its IUPAC name is 2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
PubChem CID84805658
Molecular FormulaC10H9BrFNO
Molecular Weight258.09 g/mol
Exact Mass256.99
IUPAC Name2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
SMILESCOc1c(F)cc(Br)c(C)c1CC#N
InChIInChI=1S/C10H9BrFNO/c1-6-7(3-4-13)10(14-2)9(12)5-8(6)11/h5H,3H2,1-2H3
InChIKeyKXQDSDBACGNWGB-UHFFFAOYSA-N
XLogP2.97
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.09
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-chloro-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile
CID 84783001
2-(4-bromo-2-methoxy-3,6-dimethylphenyl)acetonitrile
CID 84804582
5-bromo-3-fluoro-2-methoxy-6-methylbenzonitrile
CID 117361663
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)propanal
CID 117439561
2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile
CID 117298346
2-(2-bromo-6-fluoro-4-hydroxy-3-methoxyphenyl)acetonitrile
CID 117403738
3-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)-2-methylpropanoic acid
CID 117490391
2-(6-bromo-2,3,4-trimethoxyphenyl)acetonitrile
CID 84813475
2-(2,4,5-trimethoxy-3,6-dimethylphenyl)acetonitrile
CID 125466854
2-(3-fluoro-4-methoxy-5-methylphenyl)acetonitrile
CID 84767810
2-(3-bromo-6-methoxy-2-methylphenyl)acetonitrile
CID 84800303
2-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)acetonitrile
CID 117284972

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile?
The IUPAC name of 2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile (CID 84805658) is 2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile?
The canonical SMILES for 2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile is COc1c(F)cc(Br)c(C)c1CC#N.
What is the InChIKey of 2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile?
The InChIKey is KXQDSDBACGNWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO/c1-6-7(3-4-13)10(14-2)9(12)5-8(6)11/h5H,3H2,1-2H3.
What are the key properties of 2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile?
2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile has a molecular weight of 258.09 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-fluoro-2-methoxy-6-methylphenyl)acetonitrile is sourced from PubChem (CID 84805658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).