3-(4-bromo-2,5-difluorophenyl)propanenitrile

C9H6BrF2N — CID 84802994

IUPAC3-(4-bromo-2,5-difluorophenyl)propanenitrile
SMILESN#CCCc1cc(F)c(Br)cc1F
InChIInChI=1S/C9H6BrF2N/c10-7-5-8(11)6(2-1-3-13)4-9(7)12/h4-5H,1-2H2
InChIKeyNYDWXTZODGPJLS-UHFFFAOYSA-N
MW246.05 g/mol
LogP3.18
Rot. Bonds2

About 3-(4-bromo-2,5-difluorophenyl)propanenitrile

3-(4-bromo-2,5-difluorophenyl)propanenitrile (PubChem CID 84802994) has the molecular formula C9H6BrF2N and a molecular weight of 246.05 g/mol. Its IUPAC name is 3-(4-bromo-2,5-difluorophenyl)propanenitrile.

Molecular Properties

Compound Name3-(4-bromo-2,5-difluorophenyl)propanenitrile
PubChem CID84802994
Molecular FormulaC9H6BrF2N
Molecular Weight246.05 g/mol
Exact Mass244.97
IUPAC Name3-(4-bromo-2,5-difluorophenyl)propanenitrile
SMILESN#CCCc1cc(F)c(Br)cc1F
InChIInChI=1S/C9H6BrF2N/c10-7-5-8(11)6(2-1-3-13)4-9(7)12/h4-5H,1-2H2
InChIKeyNYDWXTZODGPJLS-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-5-chloro-2-fluorophenyl)propanenitrile
CID 84807102
3-(5-bromo-2-fluoro-4-methoxyphenyl)propanenitrile
CID 84805684
3-(4-bromo-2,5-difluorophenyl)propan-1-amine
CID 84803842
3-(2-bromo-5-fluorophenyl)propanenitrile
CID 53434281
3-(5-chloro-2-fluorophenyl)propanenitrile
CID 82468446
2-(4-bromo-5-fluoro-2-hydroxyphenyl)acetonitrile
CID 84793433
4-(4-bromo-2,5-difluorophenoxy)butanenitrile
CID 91655399
3-[5-bromo-3-(bromomethyl)-2-fluorophenyl]propanenitrile
CID 130140680
3-(2,4-dibromophenyl)propanenitrile
CID 130849620
3-(3-bromo-5-fluoro-2-methoxyphenyl)propanenitrile
CID 84805686
1-bromo-4-(2,2-difluoroethyl)-2,5-difluorobenzene
CID 171649780
2-(4-bromo-5-fluoro-2-methoxyphenyl)acetonitrile
CID 84802364

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,5-difluorophenyl)propanenitrile?
The IUPAC name of 3-(4-bromo-2,5-difluorophenyl)propanenitrile (CID 84802994) is 3-(4-bromo-2,5-difluorophenyl)propanenitrile.
What is the SMILES notation for 3-(4-bromo-2,5-difluorophenyl)propanenitrile?
The canonical SMILES for 3-(4-bromo-2,5-difluorophenyl)propanenitrile is N#CCCc1cc(F)c(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2,5-difluorophenyl)propanenitrile?
The InChIKey is NYDWXTZODGPJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2N/c10-7-5-8(11)6(2-1-3-13)4-9(7)12/h4-5H,1-2H2.
What are the key properties of 3-(4-bromo-2,5-difluorophenyl)propanenitrile?
3-(4-bromo-2,5-difluorophenyl)propanenitrile has a molecular weight of 246.05 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,5-difluorophenyl)propanenitrile is sourced from PubChem (CID 84802994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).