2-[5-bromo-2-(difluoromethyl)phenyl]acetonitrile

C9H6BrF2N — CID 84802985

IUPAC2-[5-bromo-2-(difluoromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(Br)ccc1C(F)F
InChIInChI=1S/C9H6BrF2N/c10-7-1-2-8(9(11)12)6(5-7)3-4-13/h1-2,5,9H,3H2
InChIKeyUHGDIYPQHFFOIN-UHFFFAOYSA-N
MW246.05 g/mol
LogP3.45
Rot. Bonds2

About 2-[5-bromo-2-(difluoromethyl)phenyl]acetonitrile

2-[5-bromo-2-(difluoromethyl)phenyl]acetonitrile (PubChem CID 84802985) has the molecular formula C9H6BrF2N and a molecular weight of 246.05 g/mol. Its IUPAC name is 2-[5-bromo-2-(difluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[5-bromo-2-(difluoromethyl)phenyl]acetonitrile
PubChem CID84802985
Molecular FormulaC9H6BrF2N
Molecular Weight246.05 g/mol
Exact Mass244.97
IUPAC Name2-[5-bromo-2-(difluoromethyl)phenyl]acetonitrile
SMILESN#CCc1cc(Br)ccc1C(F)F
InChIInChI=1S/C9H6BrF2N/c10-7-1-2-8(9(11)12)6(5-7)3-4-13/h1-2,5,9H,3H2
InChIKeyUHGDIYPQHFFOIN-UHFFFAOYSA-N
XLogP3.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.05
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[5-bromo-2-(difluoromethyl)phenyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-bromo-2-methylphenyl)acetonitrile
CID 12056531
4-bromo-2-(difluoromethyl)-1-fluorobenzene
CID 2761161
2-[5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 171029480
2-(5-bromo-2,3-difluorophenyl)acetonitrile
CID 84795160
1-[5-bromo-2-(difluoromethyl)phenyl]ethanol
CID 84707354
2-[5-bromo-3-(difluoromethyl)-6-oxo-1H-pyridin-2-yl]acetonitrile
CID 130110337
2-[2-bromo-6-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 119017114
2-(5-bromo-2-phenylmethoxyphenyl)acetonitrile
CID 22675467
2-[6-bromo-5-(bromomethyl)-3-(difluoromethyl)-2-pyridinyl]acetonitrile
CID 119005589
2-[5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetonitrile
CID 162341398
2-(5-bromo-3-fluoro-2-methylphenyl)acetonitrile
CID 131628335
2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetonitrile
CID 84793428

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(difluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[5-bromo-2-(difluoromethyl)phenyl]acetonitrile (CID 84802985) is 2-[5-bromo-2-(difluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[5-bromo-2-(difluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[5-bromo-2-(difluoromethyl)phenyl]acetonitrile is N#CCc1cc(Br)ccc1C(F)F.
What is the InChIKey of 2-[5-bromo-2-(difluoromethyl)phenyl]acetonitrile?
The InChIKey is UHGDIYPQHFFOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2N/c10-7-1-2-8(9(11)12)6(5-7)3-4-13/h1-2,5,9H,3H2.
What are the key properties of 2-[5-bromo-2-(difluoromethyl)phenyl]acetonitrile?
2-[5-bromo-2-(difluoromethyl)phenyl]acetonitrile has a molecular weight of 246.05 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(difluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 84802985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).