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

C9H5Br2F2NO — CID 121227965

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

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

2-[3,4-dibromo-5-(difluoromethoxy)phenyl]acetonitrile (PubChem CID 121227965) has the molecular formula C9H5Br2F2NO and a molecular weight of 340.95 g/mol. Its IUPAC name is 2-[3,4-dibromo-5-(difluoromethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3,4-dibromo-5-(difluoromethoxy)phenyl]acetonitrile
PubChem CID121227965
Molecular FormulaC9H5Br2F2NO
Molecular Weight340.95 g/mol
Exact Mass338.87
IUPAC Name2-[3,4-dibromo-5-(difluoromethoxy)phenyl]acetonitrile
SMILESN#CCc1cc(Br)c(Br)c(OC(F)F)c1
InChIInChI=1S/C9H5Br2F2NO/c10-6-3-5(1-2-14)4-7(8(6)11)15-9(12)13/h3-4,9H,1H2
InChIKeyBGKQMTLDKIUZEP-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-[3,5-dibromo-4-(difluoromethoxy)phenyl]acetonitrile
CID 121227967
1,2,5-tribromo-3-(difluoromethoxy)benzene
CID 118826351
2-[4-(difluoromethoxy)-3-methoxyphenyl]acetonitrile
CID 4962241
2-[4-(difluoromethoxy)-3,5-difluorophenyl]acetonitrile
CID 18627186
2-[6-chloro-5-(difluoromethoxy)-3-pyridinyl]acetonitrile
CID 119022905
2,3-dibromo-5-(cyanomethyl)benzonitrile
CID 171007952
2-(3-bromo-4,5-dimethoxyphenyl)acetonitrile
CID 54857282
2-[3-(difluoromethoxy)phenyl]acetonitrile
CID 2737017
2-[2-(difluoromethoxy)-5-fluorophenyl]acetonitrile
CID 118808935
2,5-dibromo-1-(difluoromethoxy)-3-(difluoromethyl)benzene
CID 118995669
[3-bromo-4-(difluoromethoxy)-5-methoxyphenyl]methanamine
CID 43622273
1,2-dibromo-5-(difluoromethoxy)-3-(fluoromethoxy)benzene
CID 118841497

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dibromo-5-(difluoromethoxy)phenyl]acetonitrile?
The IUPAC name of 2-[3,4-dibromo-5-(difluoromethoxy)phenyl]acetonitrile (CID 121227965) is 2-[3,4-dibromo-5-(difluoromethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-[3,4-dibromo-5-(difluoromethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-[3,4-dibromo-5-(difluoromethoxy)phenyl]acetonitrile is N#CCc1cc(Br)c(Br)c(OC(F)F)c1.
What is the InChIKey of 2-[3,4-dibromo-5-(difluoromethoxy)phenyl]acetonitrile?
The InChIKey is BGKQMTLDKIUZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2F2NO/c10-6-3-5(1-2-14)4-7(8(6)11)15-9(12)13/h3-4,9H,1H2.
What are the key properties of 2-[3,4-dibromo-5-(difluoromethoxy)phenyl]acetonitrile?
2-[3,4-dibromo-5-(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-[3,4-dibromo-5-(difluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 121227965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).