2-[4-(cyanomethyl)-2,3,5,6-tetrafluorophenyl]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile

C16H3F9N2 — CID 23269905

IUPAC2-[4-(cyanomethyl)-2,3,5,6-tetrafluorophenyl]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile
SMILESN#CCc1c(F)c(F)c(C(C#N)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C16H3F9N2/c17-8-4(1-2-26)9(18)11(20)6(10(8)19)5(3-27)7-12(21)14(23)16(25)15(24)13(7)22/h5H,1H2
InChIKeyFKSZILJPJNRIJN-UHFFFAOYSA-N
MW394.20 g/mol
LogP4.66
Rot. Bonds3

About 2-[4-(cyanomethyl)-2,3,5,6-tetrafluorophenyl]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile

2-[4-(cyanomethyl)-2,3,5,6-tetrafluorophenyl]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile (PubChem CID 23269905) has the molecular formula C16H3F9N2 and a molecular weight of 394.20 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)-2,3,5,6-tetrafluorophenyl]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile.

Molecular Properties

Compound Name2-[4-(cyanomethyl)-2,3,5,6-tetrafluorophenyl]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile
PubChem CID23269905
Molecular FormulaC16H3F9N2
Molecular Weight394.20 g/mol
Exact Mass394.02
IUPAC Name2-[4-(cyanomethyl)-2,3,5,6-tetrafluorophenyl]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile
SMILESN#CCc1c(F)c(F)c(C(C#N)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C16H3F9N2/c17-8-4(1-2-26)9(18)11(20)6(10(8)19)5(3-27)7-12(21)14(23)16(25)15(24)13(7)22/h5H,1H2
InChIKeyFKSZILJPJNRIJN-UHFFFAOYSA-N
XLogP4.66
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.20
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(cyanomethyl)-2,3,5,6-tetrafluorophenyl]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile?
The IUPAC name of 2-[4-(cyanomethyl)-2,3,5,6-tetrafluorophenyl]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile (CID 23269905) is 2-[4-(cyanomethyl)-2,3,5,6-tetrafluorophenyl]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile.
What is the SMILES notation for 2-[4-(cyanomethyl)-2,3,5,6-tetrafluorophenyl]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile?
The canonical SMILES for 2-[4-(cyanomethyl)-2,3,5,6-tetrafluorophenyl]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile is N#CCc1c(F)c(F)c(C(C#N)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of 2-[4-(cyanomethyl)-2,3,5,6-tetrafluorophenyl]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile?
The InChIKey is FKSZILJPJNRIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H3F9N2/c17-8-4(1-2-26)9(18)11(20)6(10(8)19)5(3-27)7-12(21)14(23)16(25)15(24)13(7)22/h5H,1H2.
What are the key properties of 2-[4-(cyanomethyl)-2,3,5,6-tetrafluorophenyl]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile?
2-[4-(cyanomethyl)-2,3,5,6-tetrafluorophenyl]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile has a molecular weight of 394.20 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)-2,3,5,6-tetrafluorophenyl]-2-(2,3,4,5,6-pentafluorophenyl)acetonitrile is sourced from PubChem (CID 23269905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).