2-[3,5-dibromo-4-(difluoromethoxy)phenyl]acetonitrile

C9H5Br2F2NO — CID 121227967

IUPAC2-[3,5-dibromo-4-(difluoromethoxy)phenyl]acetonitrile
SMILESN#CCc1cc(Br)c(OC(F)F)c(Br)c1
InChIInChI=1S/C9H5Br2F2NO/c10-6-3-5(1-2-14)4-7(11)8(6)15-9(12)13/h3-4,9H,1H2
InChIKeyFETZNEHHXQGBMP-UHFFFAOYSA-N
MW340.95 g/mol
LogP3.88
Rot. Bonds3

About 2-[3,5-dibromo-4-(difluoromethoxy)phenyl]acetonitrile

2-[3,5-dibromo-4-(difluoromethoxy)phenyl]acetonitrile (PubChem CID 121227967) has the molecular formula C9H5Br2F2NO and a molecular weight of 340.95 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-(difluoromethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3,5-dibromo-4-(difluoromethoxy)phenyl]acetonitrile
PubChem CID121227967
Molecular FormulaC9H5Br2F2NO
Molecular Weight340.95 g/mol
Exact Mass338.87
IUPAC Name2-[3,5-dibromo-4-(difluoromethoxy)phenyl]acetonitrile
SMILESN#CCc1cc(Br)c(OC(F)F)c(Br)c1
InChIInChI=1S/C9H5Br2F2NO/c10-6-3-5(1-2-14)4-7(11)8(6)15-9(12)13/h3-4,9H,1H2
InChIKeyFETZNEHHXQGBMP-UHFFFAOYSA-N
XLogP3.88
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.95
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(difluoromethoxy)-3,5-difluorophenyl]acetonitrile
CID 18627186
2-[3,4-dibromo-5-(difluoromethoxy)phenyl]acetonitrile
CID 121227965
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
1-[3,5-dibromo-4-(difluoromethoxy)phenyl]butan-2-amine
CID 107739943
[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methanamine
CID 43622273
1,3-dibromo-2-(difluoromethoxy)-5-(fluoromethoxy)benzene
CID 118807710
2-[3-(difluoromethoxy)phenyl]acetonitrile
CID 2737017
2,3-dibromo-5-(cyanomethyl)benzonitrile
CID 171007952
2-[4-(difluoromethoxy)-3-methoxyphenyl]acetonitrile
CID 4962241
2-(3-bromo-4-methoxy-5-prop-2-enoxyphenyl)acetonitrile
CID 11185144
N-[[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methyl]ethanamine
CID 43622358
2-[6-chloro-5-(difluoromethoxy)-3-pyridinyl]acetonitrile
CID 119022905

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-(difluoromethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[3,5-dibromo-4-(difluoromethoxy)phenyl]acetonitrile (CID 121227967) is 2-[3,5-dibromo-4-(difluoromethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[3,5-dibromo-4-(difluoromethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[3,5-dibromo-4-(difluoromethoxy)phenyl]acetonitrile is N#CCc1cc(Br)c(OC(F)F)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-(difluoromethoxy)phenyl]acetonitrile?
The InChIKey is FETZNEHHXQGBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2F2NO/c10-6-3-5(1-2-14)4-7(11)8(6)15-9(12)13/h3-4,9H,1H2.
What are the key properties of 2-[3,5-dibromo-4-(difluoromethoxy)phenyl]acetonitrile?
2-[3,5-dibromo-4-(difluoromethoxy)phenyl]acetonitrile has a molecular weight of 340.95 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-(difluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 121227967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).