2,2-bis(3-fluorophenyl)-2-(4-fluorophenyl)acetonitrile

C20H12F3N — CID 24799493

IUPAC2,2-bis(3-fluorophenyl)-2-(4-fluorophenyl)acetonitrile
SMILESN#CC(c1ccc(F)cc1)(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C20H12F3N/c21-17-9-7-14(8-10-17)20(13-24,15-3-1-5-18(22)11-15)16-4-2-6-19(23)12-16/h1-12H
InChIKeyXVRLDUCPWNZZNW-UHFFFAOYSA-N
MW323.32 g/mol
LogP4.96
Rot. Bonds3

About 2,2-bis(3-fluorophenyl)-2-(4-fluorophenyl)acetonitrile

2,2-bis(3-fluorophenyl)-2-(4-fluorophenyl)acetonitrile (PubChem CID 24799493) has the molecular formula C20H12F3N and a molecular weight of 323.32 g/mol. Its IUPAC name is 2,2-bis(3-fluorophenyl)-2-(4-fluorophenyl)acetonitrile.

Molecular Properties

Compound Name2,2-bis(3-fluorophenyl)-2-(4-fluorophenyl)acetonitrile
PubChem CID24799493
Molecular FormulaC20H12F3N
Molecular Weight323.32 g/mol
Exact Mass323.09
IUPAC Name2,2-bis(3-fluorophenyl)-2-(4-fluorophenyl)acetonitrile
SMILESN#CC(c1ccc(F)cc1)(c1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C20H12F3N/c21-17-9-7-14(8-10-17)20(13-24,15-3-1-5-18(22)11-15)16-4-2-6-19(23)12-16/h1-12H
InChIKeyXVRLDUCPWNZZNW-UHFFFAOYSA-N
XLogP4.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3-fluorophenyl)-2-(4-fluorophenyl)acetonitrile?
The IUPAC name of 2,2-bis(3-fluorophenyl)-2-(4-fluorophenyl)acetonitrile (CID 24799493) is 2,2-bis(3-fluorophenyl)-2-(4-fluorophenyl)acetonitrile.
What is the SMILES notation for 2,2-bis(3-fluorophenyl)-2-(4-fluorophenyl)acetonitrile?
The canonical SMILES for 2,2-bis(3-fluorophenyl)-2-(4-fluorophenyl)acetonitrile is N#CC(c1ccc(F)cc1)(c1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of 2,2-bis(3-fluorophenyl)-2-(4-fluorophenyl)acetonitrile?
The InChIKey is XVRLDUCPWNZZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N/c21-17-9-7-14(8-10-17)20(13-24,15-3-1-5-18(22)11-15)16-4-2-6-19(23)12-16/h1-12H.
What are the key properties of 2,2-bis(3-fluorophenyl)-2-(4-fluorophenyl)acetonitrile?
2,2-bis(3-fluorophenyl)-2-(4-fluorophenyl)acetonitrile has a molecular weight of 323.32 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3-fluorophenyl)-2-(4-fluorophenyl)acetonitrile is sourced from PubChem (CID 24799493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).