2-(4-bromophenyl)-2,2-difluoroacetonitrile

C8H4BrF2N — CID 15364227

IUPAC2-(4-bromophenyl)-2,2-difluoroacetonitrile
SMILESN#CC(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C8H4BrF2N/c9-7-3-1-6(2-4-7)8(10,11)5-12/h1-4H
InChIKeyFRSGKCUCZONIBL-UHFFFAOYSA-N
MW232.03 g/mol
LogP3.06
Rot. Bonds1

About 2-(4-bromophenyl)-2,2-difluoroacetonitrile

2-(4-bromophenyl)-2,2-difluoroacetonitrile (PubChem CID 15364227) has the molecular formula C8H4BrF2N and a molecular weight of 232.03 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2,2-difluoroacetonitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)-2,2-difluoroacetonitrile
PubChem CID15364227
Molecular FormulaC8H4BrF2N
Molecular Weight232.03 g/mol
Exact Mass230.95
IUPAC Name2-(4-bromophenyl)-2,2-difluoroacetonitrile
SMILESN#CC(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C8H4BrF2N/c9-7-3-1-6(2-4-7)8(10,11)5-12/h1-4H
InChIKeyFRSGKCUCZONIBL-UHFFFAOYSA-N
XLogP3.06
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.03
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Bromobenzyl Cyanide
CID 22044
Benzonitrile, 4-bromo-
CID 12162
3-Bromobenzonitrile
CID 23381
Benzeneacetonitrile, 4-bromo-
CID 27914
2-Bromobenzonitrile
CID 16272
2-(4-Bromobenzylidene)malononitrile
CID 219340
2-Bromobenzyl cyanide
CID 29625
Benzene, 1-bromo-4-(trifluoromethyl)-
CID 67872
4-Bromo-2-fluorobenzonitrile
CID 736029
1-Bromo-4-(difluoromethyl)benzene
CID 2761183
1-Bromo-4-(2,2,2-trifluoroethyl)benzene
CID 10082944
1-Bromo-4-(heptadecafluorooctyl)benzene
CID 4117657

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2,2-difluoroacetonitrile?
The IUPAC name of 2-(4-bromophenyl)-2,2-difluoroacetonitrile (CID 15364227) is 2-(4-bromophenyl)-2,2-difluoroacetonitrile.
What is the SMILES notation for 2-(4-bromophenyl)-2,2-difluoroacetonitrile?
The canonical SMILES for 2-(4-bromophenyl)-2,2-difluoroacetonitrile is N#CC(F)(F)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2,2-difluoroacetonitrile?
The InChIKey is FRSGKCUCZONIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF2N/c9-7-3-1-6(2-4-7)8(10,11)5-12/h1-4H.
What are the key properties of 2-(4-bromophenyl)-2,2-difluoroacetonitrile?
2-(4-bromophenyl)-2,2-difluoroacetonitrile has a molecular weight of 232.03 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2,2-difluoroacetonitrile is sourced from PubChem (CID 15364227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).