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

C13H6BrF2N — CID 171663295

IUPAC3-bromo-5-(2,4-difluorophenyl)benzonitrile
SMILESN#Cc1cc(Br)cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C13H6BrF2N/c14-10-4-8(7-17)3-9(5-10)12-2-1-11(15)6-13(12)16/h1-6H
InChIKeyLODDZDINRCBGTR-UHFFFAOYSA-N
MW294.10 g/mol
LogP4.27
Rot. Bonds1

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

3-bromo-5-(2,4-difluorophenyl)benzonitrile (PubChem CID 171663295) has the molecular formula C13H6BrF2N and a molecular weight of 294.10 g/mol. Its IUPAC name is 3-bromo-5-(2,4-difluorophenyl)benzonitrile.

Molecular Properties

Compound Name3-bromo-5-(2,4-difluorophenyl)benzonitrile
PubChem CID171663295
Molecular FormulaC13H6BrF2N
Molecular Weight294.10 g/mol
Exact Mass292.97
IUPAC Name3-bromo-5-(2,4-difluorophenyl)benzonitrile
SMILESN#Cc1cc(Br)cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C13H6BrF2N/c14-10-4-8(7-17)3-9(5-10)12-2-1-11(15)6-13(12)16/h1-6H
InChIKeyLODDZDINRCBGTR-UHFFFAOYSA-N
XLogP4.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-bromo-5-(4-chloro-2-fluorophenyl)benzonitrile
CID 171663296
4-chloro-3-(2,4-difluorophenyl)benzonitrile
CID 172914923
2-(2,4-difluorophenyl)-4-fluorobenzonitrile
CID 172989811
4-(2,4-difluorophenyl)-2-hydroxybenzonitrile
CID 53219935
5-(2,4-difluorophenyl)-2-sulfanylbenzonitrile
CID 67074742
3-(4-fluoro-2-methylphenyl)-5-(trifluoromethyl)benzonitrile
CID 165437703
5-(2,4-difluorophenyl)benzene-1,3-diol
CID 171771394
2-(3-bromo-5-fluorophenyl)-5-fluorophenol
CID 118325426
3-bromo-5-[4-(trifluoromethoxy)phenyl]benzonitrile
CID 162396131
3-(5-amino-2-fluoro-4-methylphenyl)-5-fluorobenzonitrile
CID 107593698
3-bromo-5-(4-methoxyphenyl)benzonitrile
CID 162396130
3-(2-amino-4-fluorophenyl)benzonitrile
CID 107626378

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,4-difluorophenyl)benzonitrile?
The IUPAC name of 3-bromo-5-(2,4-difluorophenyl)benzonitrile (CID 171663295) is 3-bromo-5-(2,4-difluorophenyl)benzonitrile.
What is the SMILES notation for 3-bromo-5-(2,4-difluorophenyl)benzonitrile?
The canonical SMILES for 3-bromo-5-(2,4-difluorophenyl)benzonitrile is N#Cc1cc(Br)cc(-c2ccc(F)cc2F)c1.
What is the InChIKey of 3-bromo-5-(2,4-difluorophenyl)benzonitrile?
The InChIKey is LODDZDINRCBGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF2N/c14-10-4-8(7-17)3-9(5-10)12-2-1-11(15)6-13(12)16/h1-6H.
What are the key properties of 3-bromo-5-(2,4-difluorophenyl)benzonitrile?
3-bromo-5-(2,4-difluorophenyl)benzonitrile has a molecular weight of 294.10 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,4-difluorophenyl)benzonitrile is sourced from PubChem (CID 171663295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).