2-[3-bromo-2-(bromomethyl)-4-fluorophenyl]acetonitrile

C9H6Br2FN — CID 130820715

IUPAC2-[3-bromo-2-(bromomethyl)-4-fluorophenyl]acetonitrile
SMILESN#CCc1ccc(F)c(Br)c1CBr
InChIInChI=1S/C9H6Br2FN/c10-5-7-6(3-4-13)1-2-8(12)9(7)11/h1-2H,3,5H2
InChIKeyMMDATJGLABUOIP-UHFFFAOYSA-N
MW306.96 g/mol
LogP3.55
Rot. Bonds2

About 2-[3-bromo-2-(bromomethyl)-4-fluorophenyl]acetonitrile

2-[3-bromo-2-(bromomethyl)-4-fluorophenyl]acetonitrile (PubChem CID 130820715) has the molecular formula C9H6Br2FN and a molecular weight of 306.96 g/mol. Its IUPAC name is 2-[3-bromo-2-(bromomethyl)-4-fluorophenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-bromo-2-(bromomethyl)-4-fluorophenyl]acetonitrile
PubChem CID130820715
Molecular FormulaC9H6Br2FN
Molecular Weight306.96 g/mol
Exact Mass304.89
IUPAC Name2-[3-bromo-2-(bromomethyl)-4-fluorophenyl]acetonitrile
SMILESN#CCc1ccc(F)c(Br)c1CBr
InChIInChI=1S/C9H6Br2FN/c10-5-7-6(3-4-13)1-2-8(12)9(7)11/h1-2H,3,5H2
InChIKeyMMDATJGLABUOIP-UHFFFAOYSA-N
XLogP3.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.96
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-bromo-2-(bromomethyl)-4-fluorobenzonitrile
CID 131028928
2-(2-bromo-3-fluoro-4-methylphenyl)acetonitrile
CID 84792026
2-bromo-3-(bromomethyl)-1-fluoro-4-methylbenzene
CID 131575794
5-bromo-2-(bromomethyl)-1,3-difluorobenzene;2-(4-bromo-2,6-difluorophenyl)acetonitrile
CID 160735694
2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile
CID 84793427
6-(cyanomethyl)-2,3-difluorobenzonitrile
CID 119021855
2,3-bis(bromomethyl)-1,4-difluorobenzene
CID 59382290
2,3-dibromo-1-fluoro-4-(fluoromethyl)benzene
CID 118830363
2-(2-bromo-5-fluoro-4-methylphenyl)acetonitrile
CID 131628332
2-(3-amino-4-bromo-2-fluorophenyl)acetonitrile
CID 131368314
2-(3-bromo-6-fluoro-2-hydroxyphenyl)acetonitrile
CID 84793424
2-(2-bromo-6-cyano-3-fluorophenyl)acetic acid
CID 118998908

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-(bromomethyl)-4-fluorophenyl]acetonitrile?
The IUPAC name of 2-[3-bromo-2-(bromomethyl)-4-fluorophenyl]acetonitrile (CID 130820715) is 2-[3-bromo-2-(bromomethyl)-4-fluorophenyl]acetonitrile.
What is the SMILES notation for 2-[3-bromo-2-(bromomethyl)-4-fluorophenyl]acetonitrile?
The canonical SMILES for 2-[3-bromo-2-(bromomethyl)-4-fluorophenyl]acetonitrile is N#CCc1ccc(F)c(Br)c1CBr.
What is the InChIKey of 2-[3-bromo-2-(bromomethyl)-4-fluorophenyl]acetonitrile?
The InChIKey is MMDATJGLABUOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2FN/c10-5-7-6(3-4-13)1-2-8(12)9(7)11/h1-2H,3,5H2.
What are the key properties of 2-[3-bromo-2-(bromomethyl)-4-fluorophenyl]acetonitrile?
2-[3-bromo-2-(bromomethyl)-4-fluorophenyl]acetonitrile has a molecular weight of 306.96 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-(bromomethyl)-4-fluorophenyl]acetonitrile is sourced from PubChem (CID 130820715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).