1,1,3,3,3-pentafluoroprop-1-en-2-yl benzoate

C10H5F5O2 — CID 2782398

IUPAC1,1,3,3,3-pentafluoroprop-1-en-2-yl benzoate
SMILESO=C(OC(=C(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H5F5O2/c11-8(12)7(10(13,14)15)17-9(16)6-4-2-1-3-5-6/h1-5H
InChIKeyTYASJMIZETTWMA-UHFFFAOYSA-N
MW252.14 g/mol
LogP3.51
Rot. Bonds2

About 1,1,3,3,3-pentafluoroprop-1-en-2-yl benzoate

1,1,3,3,3-pentafluoroprop-1-en-2-yl benzoate (PubChem CID 2782398) has the molecular formula C10H5F5O2 and a molecular weight of 252.14 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoroprop-1-en-2-yl benzoate.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoroprop-1-en-2-yl benzoate
PubChem CID2782398
Molecular FormulaC10H5F5O2
Molecular Weight252.14 g/mol
Exact Mass252.02
IUPAC Name1,1,3,3,3-pentafluoroprop-1-en-2-yl benzoate
SMILESO=C(OC(=C(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H5F5O2/c11-8(12)7(10(13,14)15)17-9(16)6-4-2-1-3-5-6/h1-5H
InChIKeyTYASJMIZETTWMA-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.14
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,3,3,3-pentafluoroprop-1-en-2-yl benzoate 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 1,1,3,3,3-pentafluoroprop-1-en-2-yl benzoate?
The IUPAC name of 1,1,3,3,3-pentafluoroprop-1-en-2-yl benzoate (CID 2782398) is 1,1,3,3,3-pentafluoroprop-1-en-2-yl benzoate.
What is the SMILES notation for 1,1,3,3,3-pentafluoroprop-1-en-2-yl benzoate?
The canonical SMILES for 1,1,3,3,3-pentafluoroprop-1-en-2-yl benzoate is O=C(OC(=C(F)F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 1,1,3,3,3-pentafluoroprop-1-en-2-yl benzoate?
The InChIKey is TYASJMIZETTWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F5O2/c11-8(12)7(10(13,14)15)17-9(16)6-4-2-1-3-5-6/h1-5H.
What are the key properties of 1,1,3,3,3-pentafluoroprop-1-en-2-yl benzoate?
1,1,3,3,3-pentafluoroprop-1-en-2-yl benzoate has a molecular weight of 252.14 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoroprop-1-en-2-yl benzoate is sourced from PubChem (CID 2782398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).