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

C9H7BrFN — CID 131628335

IUPAC2-(5-bromo-3-fluoro-2-methylphenyl)acetonitrile
SMILESCc1c(F)cc(Br)cc1CC#N
InChIInChI=1S/C9H7BrFN/c1-6-7(2-3-12)4-8(10)5-9(6)11/h4-5H,2H2,1H3
InChIKeyAZSYLIJTDSQCRV-UHFFFAOYSA-N
MW228.06 g/mol
LogP2.96
Rot. Bonds1

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

2-(5-bromo-3-fluoro-2-methylphenyl)acetonitrile (PubChem CID 131628335) has the molecular formula C9H7BrFN and a molecular weight of 228.06 g/mol. Its IUPAC name is 2-(5-bromo-3-fluoro-2-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-3-fluoro-2-methylphenyl)acetonitrile
PubChem CID131628335
Molecular FormulaC9H7BrFN
Molecular Weight228.06 g/mol
Exact Mass226.97
IUPAC Name2-(5-bromo-3-fluoro-2-methylphenyl)acetonitrile
SMILESCc1c(F)cc(Br)cc1CC#N
InChIInChI=1S/C9H7BrFN/c1-6-7(2-3-12)4-8(10)5-9(6)11/h4-5H,2H2,1H3
InChIKeyAZSYLIJTDSQCRV-UHFFFAOYSA-N
XLogP2.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.06
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(5-bromo-2,3-difluorophenyl)acetonitrile
CID 84795160
2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetonitrile
CID 84793428
2-[5-bromo-2-methyl-3-(trifluoromethyl)phenyl]acetonitrile
CID 146676140
2-(2-bromo-5-fluoro-4-methylphenyl)acetonitrile
CID 131628332
5-bromo-1,3-difluoro-2-methylbenzene;propane
CID 142352464
2-(2,4-dibromo-6-fluorophenyl)acetonitrile
CID 2773983
2-(5-bromo-2-methylphenyl)acetonitrile
CID 12056531
5-bromo-2-(bromomethyl)-1,3-difluorobenzene;2-(4-bromo-2,6-difluorophenyl)acetonitrile
CID 160735694
2-(5-fluoro-3,4-dimethoxy-2-methylphenyl)acetonitrile
CID 117298346
2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile
CID 84802364
2-(2-bromo-5-fluoro-4-methoxyphenyl)acetonitrile
CID 19261417
2-(5-bromo-2-methyl-3-pyridinyl)acetonitrile
CID 130153910

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-fluoro-2-methylphenyl)acetonitrile?
The IUPAC name of 2-(5-bromo-3-fluoro-2-methylphenyl)acetonitrile (CID 131628335) is 2-(5-bromo-3-fluoro-2-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-3-fluoro-2-methylphenyl)acetonitrile?
The canonical SMILES for 2-(5-bromo-3-fluoro-2-methylphenyl)acetonitrile is Cc1c(F)cc(Br)cc1CC#N.
What is the InChIKey of 2-(5-bromo-3-fluoro-2-methylphenyl)acetonitrile?
The InChIKey is AZSYLIJTDSQCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN/c1-6-7(2-3-12)4-8(10)5-9(6)11/h4-5H,2H2,1H3.
What are the key properties of 2-(5-bromo-3-fluoro-2-methylphenyl)acetonitrile?
2-(5-bromo-3-fluoro-2-methylphenyl)acetonitrile has a molecular weight of 228.06 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3-fluoro-2-methylphenyl)acetonitrile is sourced from PubChem (CID 131628335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).