4-bromo-3-chloro-2-(difluoromethoxy)benzonitrile

C8H3BrClF2NO — CID 171001356

IUPAC4-bromo-3-chloro-2-(difluoromethoxy)benzonitrile
SMILESN#Cc1ccc(Br)c(Cl)c1OC(F)F
InChIInChI=1S/C8H3BrClF2NO/c9-5-2-1-4(3-13)7(6(5)10)14-8(11)12/h1-2,8H
InChIKeyJPKFYGIIPBUSLV-UHFFFAOYSA-N
MW282.47 g/mol
LogP3.58
Rot. Bonds2

About 4-bromo-3-chloro-2-(difluoromethoxy)benzonitrile

4-bromo-3-chloro-2-(difluoromethoxy)benzonitrile (PubChem CID 171001356) has the molecular formula C8H3BrClF2NO and a molecular weight of 282.47 g/mol. Its IUPAC name is 4-bromo-3-chloro-2-(difluoromethoxy)benzonitrile.

Molecular Properties

Compound Name4-bromo-3-chloro-2-(difluoromethoxy)benzonitrile
PubChem CID171001356
Molecular FormulaC8H3BrClF2NO
Molecular Weight282.47 g/mol
Exact Mass280.91
IUPAC Name4-bromo-3-chloro-2-(difluoromethoxy)benzonitrile
SMILESN#Cc1ccc(Br)c(Cl)c1OC(F)F
InChIInChI=1S/C8H3BrClF2NO/c9-5-2-1-4(3-13)7(6(5)10)14-8(11)12/h1-2,8H
InChIKeyJPKFYGIIPBUSLV-UHFFFAOYSA-N
XLogP3.58
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-2-(difluoromethoxy)benzonitrile?
The IUPAC name of 4-bromo-3-chloro-2-(difluoromethoxy)benzonitrile (CID 171001356) is 4-bromo-3-chloro-2-(difluoromethoxy)benzonitrile.
What is the SMILES notation for 4-bromo-3-chloro-2-(difluoromethoxy)benzonitrile?
The canonical SMILES for 4-bromo-3-chloro-2-(difluoromethoxy)benzonitrile is N#Cc1ccc(Br)c(Cl)c1OC(F)F.
What is the InChIKey of 4-bromo-3-chloro-2-(difluoromethoxy)benzonitrile?
The InChIKey is JPKFYGIIPBUSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClF2NO/c9-5-2-1-4(3-13)7(6(5)10)14-8(11)12/h1-2,8H.
What are the key properties of 4-bromo-3-chloro-2-(difluoromethoxy)benzonitrile?
4-bromo-3-chloro-2-(difluoromethoxy)benzonitrile has a molecular weight of 282.47 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-2-(difluoromethoxy)benzonitrile is sourced from PubChem (CID 171001356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).