3-phenyl-2,2-bis(2,2,2-trifluoro-1-phenylethoxy)butanenitrile

C26H21F6NO2 — CID 87897623

IUPAC3-phenyl-2,2-bis(2,2,2-trifluoro-1-phenylethoxy)butanenitrile
SMILESCC(c1ccccc1)C(C#N)(OC(c1ccccc1)C(F)(F)F)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H21F6NO2/c1-18(19-11-5-2-6-12-19)24(17-33,34-22(25(27,28)29)20-13-7-3-8-14-20)35-23(26(30,31)32)21-15-9-4-10-16-21/h2-16,18,22-23H,1H3
InChIKeyKPURFRGRVOTJPU-UHFFFAOYSA-N
MW493.45 g/mol
LogP7.65
Rot. Bonds8

About 3-phenyl-2,2-bis(2,2,2-trifluoro-1-phenylethoxy)butanenitrile

3-phenyl-2,2-bis(2,2,2-trifluoro-1-phenylethoxy)butanenitrile (PubChem CID 87897623) has the molecular formula C26H21F6NO2 and a molecular weight of 493.45 g/mol. Its IUPAC name is 3-phenyl-2,2-bis(2,2,2-trifluoro-1-phenylethoxy)butanenitrile.

Molecular Properties

Compound Name3-phenyl-2,2-bis(2,2,2-trifluoro-1-phenylethoxy)butanenitrile
PubChem CID87897623
Molecular FormulaC26H21F6NO2
Molecular Weight493.45 g/mol
Exact Mass493.15
IUPAC Name3-phenyl-2,2-bis(2,2,2-trifluoro-1-phenylethoxy)butanenitrile
SMILESCC(c1ccccc1)C(C#N)(OC(c1ccccc1)C(F)(F)F)OC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H21F6NO2/c1-18(19-11-5-2-6-12-19)24(17-33,34-22(25(27,28)29)20-13-7-3-8-14-20)35-23(26(30,31)32)21-15-9-4-10-16-21/h2-16,18,22-23H,1H3
InChIKeyKPURFRGRVOTJPU-UHFFFAOYSA-N
XLogP7.65
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.45
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-phenyl-2,2-bis(2,2,2-trifluoro-1-phenylethoxy)butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2,2-bis(2,2,2-trifluoro-1-phenylethoxy)butanenitrile?
The IUPAC name of 3-phenyl-2,2-bis(2,2,2-trifluoro-1-phenylethoxy)butanenitrile (CID 87897623) is 3-phenyl-2,2-bis(2,2,2-trifluoro-1-phenylethoxy)butanenitrile.
What is the SMILES notation for 3-phenyl-2,2-bis(2,2,2-trifluoro-1-phenylethoxy)butanenitrile?
The canonical SMILES for 3-phenyl-2,2-bis(2,2,2-trifluoro-1-phenylethoxy)butanenitrile is CC(c1ccccc1)C(C#N)(OC(c1ccccc1)C(F)(F)F)OC(c1ccccc1)C(F)(F)F.
What is the InChIKey of 3-phenyl-2,2-bis(2,2,2-trifluoro-1-phenylethoxy)butanenitrile?
The InChIKey is KPURFRGRVOTJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6NO2/c1-18(19-11-5-2-6-12-19)24(17-33,34-22(25(27,28)29)20-13-7-3-8-14-20)35-23(26(30,31)32)21-15-9-4-10-16-21/h2-16,18,22-23H,1H3.
What are the key properties of 3-phenyl-2,2-bis(2,2,2-trifluoro-1-phenylethoxy)butanenitrile?
3-phenyl-2,2-bis(2,2,2-trifluoro-1-phenylethoxy)butanenitrile has a molecular weight of 493.45 g/mol, XLogP of 7.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2,2-bis(2,2,2-trifluoro-1-phenylethoxy)butanenitrile is sourced from PubChem (CID 87897623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).