2,2-bis(2,3,4,5,6-pentafluorophenyl)acetonitrile

C14HF10N — CID 12571909

IUPAC2,2-bis(2,3,4,5,6-pentafluorophenyl)acetonitrile
SMILESN#CC(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14HF10N/c15-5-3(6(16)10(20)13(23)9(5)19)2(1-25)4-7(17)11(21)14(24)12(22)8(4)18/h2H
InChIKeyBARKWGOHPQXAPQ-UHFFFAOYSA-N
MW373.15 g/mol
LogP4.73
Rot. Bonds2

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

2,2-bis(2,3,4,5,6-pentafluorophenyl)acetonitrile (PubChem CID 12571909) has the molecular formula C14HF10N and a molecular weight of 373.15 g/mol. Its IUPAC name is 2,2-bis(2,3,4,5,6-pentafluorophenyl)acetonitrile.

Molecular Properties

Compound Name2,2-bis(2,3,4,5,6-pentafluorophenyl)acetonitrile
PubChem CID12571909
Molecular FormulaC14HF10N
Molecular Weight373.15 g/mol
Exact Mass372.99
IUPAC Name2,2-bis(2,3,4,5,6-pentafluorophenyl)acetonitrile
SMILESN#CC(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C14HF10N/c15-5-3(6(16)10(20)13(23)9(5)19)2(1-25)4-7(17)11(21)14(24)12(22)8(4)18/h2H
InChIKeyBARKWGOHPQXAPQ-UHFFFAOYSA-N
XLogP4.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.15
LogP ≤ 54.73
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 2,2-bis(2,3,4,5,6-pentafluorophenyl)acetonitrile?
The IUPAC name of 2,2-bis(2,3,4,5,6-pentafluorophenyl)acetonitrile (CID 12571909) is 2,2-bis(2,3,4,5,6-pentafluorophenyl)acetonitrile.
What is the SMILES notation for 2,2-bis(2,3,4,5,6-pentafluorophenyl)acetonitrile?
The canonical SMILES for 2,2-bis(2,3,4,5,6-pentafluorophenyl)acetonitrile is N#CC(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,2-bis(2,3,4,5,6-pentafluorophenyl)acetonitrile?
The InChIKey is BARKWGOHPQXAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14HF10N/c15-5-3(6(16)10(20)13(23)9(5)19)2(1-25)4-7(17)11(21)14(24)12(22)8(4)18/h2H.
What are the key properties of 2,2-bis(2,3,4,5,6-pentafluorophenyl)acetonitrile?
2,2-bis(2,3,4,5,6-pentafluorophenyl)acetonitrile has a molecular weight of 373.15 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,3,4,5,6-pentafluorophenyl)acetonitrile is sourced from PubChem (CID 12571909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).