5-bromo-2-(3,5-difluorophenoxy)benzonitrile

C13H6BrF2NO — CID 114891054

IUPAC5-bromo-2-(3,5-difluorophenoxy)benzonitrile
SMILESN#Cc1cc(Br)ccc1Oc1cc(F)cc(F)c1
InChIInChI=1S/C13H6BrF2NO/c14-9-1-2-13(8(3-9)7-17)18-12-5-10(15)4-11(16)6-12/h1-6H
InChIKeyQJYBISCLHNFUCR-UHFFFAOYSA-N
MW310.10 g/mol
LogP4.39
Rot. Bonds2

About 5-bromo-2-(3,5-difluorophenoxy)benzonitrile

5-bromo-2-(3,5-difluorophenoxy)benzonitrile (PubChem CID 114891054) has the molecular formula C13H6BrF2NO and a molecular weight of 310.10 g/mol. Its IUPAC name is 5-bromo-2-(3,5-difluorophenoxy)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(3,5-difluorophenoxy)benzonitrile
PubChem CID114891054
Molecular FormulaC13H6BrF2NO
Molecular Weight310.10 g/mol
Exact Mass308.96
IUPAC Name5-bromo-2-(3,5-difluorophenoxy)benzonitrile
SMILESN#Cc1cc(Br)ccc1Oc1cc(F)cc(F)c1
InChIInChI=1S/C13H6BrF2NO/c14-9-1-2-13(8(3-9)7-17)18-12-5-10(15)4-11(16)6-12/h1-6H
InChIKeyQJYBISCLHNFUCR-UHFFFAOYSA-N
XLogP4.39
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.10
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-5-fluorophenoxy)-5-methylbenzonitrile
CID 107928233
2-(3-bromo-5-fluorophenoxy)-5-chlorobenzonitrile
CID 81331684
5-bromo-2-(3,5-dichlorophenoxy)benzonitrile
CID 114891024
5-bromo-2-(4-bromo-3-methylphenoxy)benzonitrile
CID 114891091
5-amino-2-(5-bromo-2-fluorophenoxy)benzonitrile
CID 114671689
4-bromo-2-(3,5-dimethoxyphenoxy)benzonitrile
CID 23431864
5-bromo-2-(2-bromo-4-methoxyphenoxy)benzonitrile
CID 114891095
5-bromo-2-(3-tert-butylphenoxy)benzonitrile
CID 114891014
5-bromo-2-(1-methylpyrazol-4-yl)oxybenzonitrile
CID 114891101
methyl 4-(4-bromo-2-cyanophenoxy)benzoate
CID 114895239
2-bromo-4-(5-bromo-2-fluorophenoxy)benzonitrile
CID 107277110
5-bromo-2-[2-(4-fluorophenyl)ethoxy]benzonitrile
CID 135207001

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3,5-difluorophenoxy)benzonitrile?
The IUPAC name of 5-bromo-2-(3,5-difluorophenoxy)benzonitrile (CID 114891054) is 5-bromo-2-(3,5-difluorophenoxy)benzonitrile.
What is the SMILES notation for 5-bromo-2-(3,5-difluorophenoxy)benzonitrile?
The canonical SMILES for 5-bromo-2-(3,5-difluorophenoxy)benzonitrile is N#Cc1cc(Br)ccc1Oc1cc(F)cc(F)c1.
What is the InChIKey of 5-bromo-2-(3,5-difluorophenoxy)benzonitrile?
The InChIKey is QJYBISCLHNFUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF2NO/c14-9-1-2-13(8(3-9)7-17)18-12-5-10(15)4-11(16)6-12/h1-6H.
What are the key properties of 5-bromo-2-(3,5-difluorophenoxy)benzonitrile?
5-bromo-2-(3,5-difluorophenoxy)benzonitrile has a molecular weight of 310.10 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3,5-difluorophenoxy)benzonitrile is sourced from PubChem (CID 114891054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).