2-bromo-3-(2,3-difluorophenyl)-2,3,3-trifluoropropanenitrile

C9H3BrF5N — CID 175198869

IUPAC2-bromo-3-(2,3-difluorophenyl)-2,3,3-trifluoropropanenitrile
SMILESN#CC(F)(Br)C(F)(F)c1cccc(F)c1F
InChIInChI=1S/C9H3BrF5N/c10-8(13,4-16)9(14,15)5-2-1-3-6(11)7(5)12/h1-3H
InChIKeyVQKDRGQXCFECEJ-UHFFFAOYSA-N
MW300.02 g/mol
LogP3.64
Rot. Bonds2

About 2-bromo-3-(2,3-difluorophenyl)-2,3,3-trifluoropropanenitrile

2-bromo-3-(2,3-difluorophenyl)-2,3,3-trifluoropropanenitrile (PubChem CID 175198869) has the molecular formula C9H3BrF5N and a molecular weight of 300.02 g/mol. Its IUPAC name is 2-bromo-3-(2,3-difluorophenyl)-2,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-bromo-3-(2,3-difluorophenyl)-2,3,3-trifluoropropanenitrile
PubChem CID175198869
Molecular FormulaC9H3BrF5N
Molecular Weight300.02 g/mol
Exact Mass298.94
IUPAC Name2-bromo-3-(2,3-difluorophenyl)-2,3,3-trifluoropropanenitrile
SMILESN#CC(F)(Br)C(F)(F)c1cccc(F)c1F
InChIInChI=1S/C9H3BrF5N/c10-8(13,4-16)9(14,15)5-2-1-3-6(11)7(5)12/h1-3H
InChIKeyVQKDRGQXCFECEJ-UHFFFAOYSA-N
XLogP3.64
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.02
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(2,3-difluorophenyl)-2,3,3-trifluoropropanenitrile?
The IUPAC name of 2-bromo-3-(2,3-difluorophenyl)-2,3,3-trifluoropropanenitrile (CID 175198869) is 2-bromo-3-(2,3-difluorophenyl)-2,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-bromo-3-(2,3-difluorophenyl)-2,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-bromo-3-(2,3-difluorophenyl)-2,3,3-trifluoropropanenitrile is N#CC(F)(Br)C(F)(F)c1cccc(F)c1F.
What is the InChIKey of 2-bromo-3-(2,3-difluorophenyl)-2,3,3-trifluoropropanenitrile?
The InChIKey is VQKDRGQXCFECEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF5N/c10-8(13,4-16)9(14,15)5-2-1-3-6(11)7(5)12/h1-3H.
What are the key properties of 2-bromo-3-(2,3-difluorophenyl)-2,3,3-trifluoropropanenitrile?
2-bromo-3-(2,3-difluorophenyl)-2,3,3-trifluoropropanenitrile has a molecular weight of 300.02 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(2,3-difluorophenyl)-2,3,3-trifluoropropanenitrile is sourced from PubChem (CID 175198869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).