3-[3-(1,1-difluoroethyl)-4-phenylphenyl]prop-2-ynylidenevanadium

C17H12F2V — CID 169162556

IUPAC3-[3-(1,1-difluoroethyl)-4-phenylphenyl]prop-2-ynylidenevanadium
SMILESCC(F)(F)c1cc(C#CC=[V])ccc1-c1ccccc1
InChIInChI=1S/C17H12F2.V/c1-3-7-13-10-11-15(14-8-5-4-6-9-14)16(12-13)17(2,18)19;/h1,4-6,8-12H,2H3;
InChIKeyPEJBAUQOLJBNOG-UHFFFAOYSA-N
MW305.22 g/mol
LogP4.17
Rot. Bonds2

About 3-[3-(1,1-difluoroethyl)-4-phenylphenyl]prop-2-ynylidenevanadium

3-[3-(1,1-difluoroethyl)-4-phenylphenyl]prop-2-ynylidenevanadium (PubChem CID 169162556) has the molecular formula C17H12F2V and a molecular weight of 305.22 g/mol. Its IUPAC name is 3-[3-(1,1-difluoroethyl)-4-phenylphenyl]prop-2-ynylidenevanadium.

Molecular Properties

Compound Name3-[3-(1,1-difluoroethyl)-4-phenylphenyl]prop-2-ynylidenevanadium
PubChem CID169162556
Molecular FormulaC17H12F2V
Molecular Weight305.22 g/mol
Exact Mass305.03
IUPAC Name3-[3-(1,1-difluoroethyl)-4-phenylphenyl]prop-2-ynylidenevanadium
SMILESCC(F)(F)c1cc(C#CC=[V])ccc1-c1ccccc1
InChIInChI=1S/C17H12F2.V/c1-3-7-13-10-11-15(14-8-5-4-6-9-14)16(12-13)17(2,18)19;/h1,4-6,8-12H,2H3;
InChIKeyPEJBAUQOLJBNOG-UHFFFAOYSA-N
XLogP4.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[3-(1,1-difluoroethyl)-4-phenylphenyl]prop-2-ynylidenevanadium 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-[3-(1,1-difluoroethyl)-4-phenylphenyl]prop-2-ynylidenevanadium?
The IUPAC name of 3-[3-(1,1-difluoroethyl)-4-phenylphenyl]prop-2-ynylidenevanadium (CID 169162556) is 3-[3-(1,1-difluoroethyl)-4-phenylphenyl]prop-2-ynylidenevanadium.
What is the SMILES notation for 3-[3-(1,1-difluoroethyl)-4-phenylphenyl]prop-2-ynylidenevanadium?
The canonical SMILES for 3-[3-(1,1-difluoroethyl)-4-phenylphenyl]prop-2-ynylidenevanadium is CC(F)(F)c1cc(C#CC=[V])ccc1-c1ccccc1.
What is the InChIKey of 3-[3-(1,1-difluoroethyl)-4-phenylphenyl]prop-2-ynylidenevanadium?
The InChIKey is PEJBAUQOLJBNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2.V/c1-3-7-13-10-11-15(14-8-5-4-6-9-14)16(12-13)17(2,18)19;/h1,4-6,8-12H,2H3;.
What are the key properties of 3-[3-(1,1-difluoroethyl)-4-phenylphenyl]prop-2-ynylidenevanadium?
3-[3-(1,1-difluoroethyl)-4-phenylphenyl]prop-2-ynylidenevanadium has a molecular weight of 305.22 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1-difluoroethyl)-4-phenylphenyl]prop-2-ynylidenevanadium is sourced from PubChem (CID 169162556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).