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

C14HBrF9N — CID 23269805

IUPAC2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile
SMILESN#CC(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C14HBrF9N/c15-5-10(20)6(16)3(7(17)11(5)21)2(1-25)4-8(18)12(22)14(24)13(23)9(4)19/h2H
InChIKeyNGOSYCDORDOQPQ-UHFFFAOYSA-N
MW434.06 g/mol
LogP5.36
Rot. Bonds2

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

2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile (PubChem CID 23269805) has the molecular formula C14HBrF9N and a molecular weight of 434.06 g/mol. Its IUPAC name is 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile
PubChem CID23269805
Molecular FormulaC14HBrF9N
Molecular Weight434.06 g/mol
Exact Mass432.91
IUPAC Name2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile
SMILESN#CC(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C14HBrF9N/c15-5-10(20)6(16)3(7(17)11(5)21)2(1-25)4-8(18)12(22)14(24)13(23)9(4)19/h2H
InChIKeyNGOSYCDORDOQPQ-UHFFFAOYSA-N
XLogP5.36
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.06
LogP ≤ 55.36
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)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile?
The IUPAC name of 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile (CID 23269805) is 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile?
The canonical SMILES for 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile is N#CC(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(Br)c(F)c1F.
What is the InChIKey of 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile?
The InChIKey is NGOSYCDORDOQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14HBrF9N/c15-5-10(20)6(16)3(7(17)11(5)21)2(1-25)4-8(18)12(22)14(24)13(23)9(4)19/h2H.
What are the key properties of 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile?
2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile has a molecular weight of 434.06 g/mol, XLogP of 5.36, 2 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)-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile is sourced from PubChem (CID 23269805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).