3-[1-[1-(3-cyanophenyl)-3,3,3-trifluoroprop-1-enoxy]-3,3,3-trifluoroprop-1-enyl]benzonitrile

C20H10F6N2O — CID 138505868

IUPAC3-[1-[1-(3-cyanophenyl)-3,3,3-trifluoroprop-1-enoxy]-3,3,3-trifluoroprop-1-enyl]benzonitrile
SMILESN#Cc1cccc(C(=CC(F)(F)F)OC(=CC(F)(F)F)c2cccc(C#N)c2)c1
InChIInChI=1S/C20H10F6N2O/c21-19(22,23)9-17(15-5-1-3-13(7-15)11-27)29-18(10-20(24,25)26)16-6-2-4-14(8-16)12-28/h1-10H
InChIKeySENHEJNKYJVISY-UHFFFAOYSA-N
MW408.30 g/mol
LogP5.95
Rot. Bonds4

About 3-[1-[1-(3-cyanophenyl)-3,3,3-trifluoroprop-1-enoxy]-3,3,3-trifluoroprop-1-enyl]benzonitrile

3-[1-[1-(3-cyanophenyl)-3,3,3-trifluoroprop-1-enoxy]-3,3,3-trifluoroprop-1-enyl]benzonitrile (PubChem CID 138505868) has the molecular formula C20H10F6N2O and a molecular weight of 408.30 g/mol. Its IUPAC name is 3-[1-[1-(3-cyanophenyl)-3,3,3-trifluoroprop-1-enoxy]-3,3,3-trifluoroprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[1-(3-cyanophenyl)-3,3,3-trifluoroprop-1-enoxy]-3,3,3-trifluoroprop-1-enyl]benzonitrile
PubChem CID138505868
Molecular FormulaC20H10F6N2O
Molecular Weight408.30 g/mol
Exact Mass408.07
IUPAC Name3-[1-[1-(3-cyanophenyl)-3,3,3-trifluoroprop-1-enoxy]-3,3,3-trifluoroprop-1-enyl]benzonitrile
SMILESN#Cc1cccc(C(=CC(F)(F)F)OC(=CC(F)(F)F)c2cccc(C#N)c2)c1
InChIInChI=1S/C20H10F6N2O/c21-19(22,23)9-17(15-5-1-3-13(7-15)11-27)29-18(10-20(24,25)26)16-6-2-4-14(8-16)12-28/h1-10H
InChIKeySENHEJNKYJVISY-UHFFFAOYSA-N
XLogP5.95
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-[1-[1-(3-cyanophenyl)-3,3,3-trifluoroprop-1-enoxy]-3,3,3-trifluoroprop-1-enyl]benzonitrile 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-[1-[1-(3-cyanophenyl)-3,3,3-trifluoroprop-1-enoxy]-3,3,3-trifluoroprop-1-enyl]benzonitrile?
The IUPAC name of 3-[1-[1-(3-cyanophenyl)-3,3,3-trifluoroprop-1-enoxy]-3,3,3-trifluoroprop-1-enyl]benzonitrile (CID 138505868) is 3-[1-[1-(3-cyanophenyl)-3,3,3-trifluoroprop-1-enoxy]-3,3,3-trifluoroprop-1-enyl]benzonitrile.
What is the SMILES notation for 3-[1-[1-(3-cyanophenyl)-3,3,3-trifluoroprop-1-enoxy]-3,3,3-trifluoroprop-1-enyl]benzonitrile?
The canonical SMILES for 3-[1-[1-(3-cyanophenyl)-3,3,3-trifluoroprop-1-enoxy]-3,3,3-trifluoroprop-1-enyl]benzonitrile is N#Cc1cccc(C(=CC(F)(F)F)OC(=CC(F)(F)F)c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[1-[1-(3-cyanophenyl)-3,3,3-trifluoroprop-1-enoxy]-3,3,3-trifluoroprop-1-enyl]benzonitrile?
The InChIKey is SENHEJNKYJVISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F6N2O/c21-19(22,23)9-17(15-5-1-3-13(7-15)11-27)29-18(10-20(24,25)26)16-6-2-4-14(8-16)12-28/h1-10H.
What are the key properties of 3-[1-[1-(3-cyanophenyl)-3,3,3-trifluoroprop-1-enoxy]-3,3,3-trifluoroprop-1-enyl]benzonitrile?
3-[1-[1-(3-cyanophenyl)-3,3,3-trifluoroprop-1-enoxy]-3,3,3-trifluoroprop-1-enyl]benzonitrile has a molecular weight of 408.30 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(3-cyanophenyl)-3,3,3-trifluoroprop-1-enoxy]-3,3,3-trifluoroprop-1-enyl]benzonitrile is sourced from PubChem (CID 138505868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).