2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetonitrile

C8H2BrF4N — CID 115111008

IUPAC2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetonitrile
SMILESN#CCc1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C8H2BrF4N/c9-4-7(12)5(10)3(1-2-14)6(11)8(4)13/h1H2
InChIKeyGABMCVBFJPZCDM-UHFFFAOYSA-N
MW268.01 g/mol
LogP3.07
Rot. Bonds1

About 2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetonitrile

2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetonitrile (PubChem CID 115111008) has the molecular formula C8H2BrF4N and a molecular weight of 268.01 g/mol. Its IUPAC name is 2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetonitrile
PubChem CID115111008
Molecular FormulaC8H2BrF4N
Molecular Weight268.01 g/mol
Exact Mass266.93
IUPAC Name2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetonitrile
SMILESN#CCc1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C8H2BrF4N/c9-4-7(12)5(10)3(1-2-14)6(11)8(4)13/h1H2
InChIKeyGABMCVBFJPZCDM-UHFFFAOYSA-N
XLogP3.07
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.01
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetonitrile?
The IUPAC name of 2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetonitrile (CID 115111008) is 2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetonitrile?
The canonical SMILES for 2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetonitrile is N#CCc1c(F)c(F)c(Br)c(F)c1F.
What is the InChIKey of 2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetonitrile?
The InChIKey is GABMCVBFJPZCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrF4N/c9-4-7(12)5(10)3(1-2-14)6(11)8(4)13/h1H2.
What are the key properties of 2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetonitrile?
2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetonitrile has a molecular weight of 268.01 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3,5,6-tetrafluorophenyl)acetonitrile is sourced from PubChem (CID 115111008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).