2-(4-bromo-3-fluoro-5-methylphenyl)acetonitrile

C9H7BrFN — CID 171007705

IUPAC2-(4-bromo-3-fluoro-5-methylphenyl)acetonitrile
SMILESCc1cc(CC#N)cc(F)c1Br
InChIInChI=1S/C9H7BrFN/c1-6-4-7(2-3-12)5-8(11)9(6)10/h4-5H,2H2,1H3
InChIKeyQGUYDAHTSUKIAV-UHFFFAOYSA-N
MW228.06 g/mol
LogP2.96
Rot. Bonds1

About 2-(4-bromo-3-fluoro-5-methylphenyl)acetonitrile

2-(4-bromo-3-fluoro-5-methylphenyl)acetonitrile (PubChem CID 171007705) has the molecular formula C9H7BrFN and a molecular weight of 228.06 g/mol. Its IUPAC name is 2-(4-bromo-3-fluoro-5-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-3-fluoro-5-methylphenyl)acetonitrile
PubChem CID171007705
Molecular FormulaC9H7BrFN
Molecular Weight228.06 g/mol
Exact Mass226.97
IUPAC Name2-(4-bromo-3-fluoro-5-methylphenyl)acetonitrile
SMILESCc1cc(CC#N)cc(F)c1Br
InChIInChI=1S/C9H7BrFN/c1-6-4-7(2-3-12)5-8(11)9(6)10/h4-5H,2H2,1H3
InChIKeyQGUYDAHTSUKIAV-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-(3-fluoro-4-methoxy-5-methylphenyl)acetonitrile
CID 84767810
2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile
CID 118816114
2-(4-methoxy-3,5-dimethylphenyl)acetonitrile
CID 45091198
2-(2-bromo-5-fluoro-4-methylphenyl)acetonitrile
CID 131628332
2,5-dibromo-1-fluoro-3-methylbenzene
CID 56604211
2-(2-bromo-3-fluoro-4-methylphenyl)acetonitrile
CID 84792026
2-bromo-1-fluoro-3,5-dimethylbenzene;ethane
CID 142302945
2-[4-(difluoromethoxy)-3,5-difluorophenyl]acetonitrile
CID 18627186
2-(5-bromo-3-fluoro-2-methylphenyl)acetonitrile
CID 131628335
2-(4-chloro-3-hydroxy-5-methylphenyl)acetonitrile
CID 84768635
2-(3-ethyl-5-fluorophenyl)acetonitrile
CID 84764635
methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate
CID 117295477

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-fluoro-5-methylphenyl)acetonitrile?
The IUPAC name of 2-(4-bromo-3-fluoro-5-methylphenyl)acetonitrile (CID 171007705) is 2-(4-bromo-3-fluoro-5-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-3-fluoro-5-methylphenyl)acetonitrile?
The canonical SMILES for 2-(4-bromo-3-fluoro-5-methylphenyl)acetonitrile is Cc1cc(CC#N)cc(F)c1Br.
What is the InChIKey of 2-(4-bromo-3-fluoro-5-methylphenyl)acetonitrile?
The InChIKey is QGUYDAHTSUKIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN/c1-6-4-7(2-3-12)5-8(11)9(6)10/h4-5H,2H2,1H3.
What are the key properties of 2-(4-bromo-3-fluoro-5-methylphenyl)acetonitrile?
2-(4-bromo-3-fluoro-5-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-(4-bromo-3-fluoro-5-methylphenyl)acetonitrile is sourced from PubChem (CID 171007705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).