(E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]pent-1-en-3-ol

C18H11F9O — CID 166059754

IUPAC(E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]pent-1-en-3-ol
SMILESOC(/C=C/c1ccc(F)cc1)(c1ccccc1C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H11F9O/c19-12-7-5-11(6-8-12)9-10-15(28,17(23,24)18(25,26)27)13-3-1-2-4-14(13)16(20,21)22/h1-10,28H/b10-9+
InChIKeyKCIGOTXRECTVDB-MDZDMXLPSA-N
MW414.27 g/mol
LogP5.94
Rot. Bonds4

About (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]pent-1-en-3-ol

(E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]pent-1-en-3-ol (PubChem CID 166059754) has the molecular formula C18H11F9O and a molecular weight of 414.27 g/mol. Its IUPAC name is (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]pent-1-en-3-ol.

Molecular Properties

Compound Name(E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]pent-1-en-3-ol
PubChem CID166059754
Molecular FormulaC18H11F9O
Molecular Weight414.27 g/mol
Exact Mass414.07
IUPAC Name(E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]pent-1-en-3-ol
SMILESOC(/C=C/c1ccc(F)cc1)(c1ccccc1C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H11F9O/c19-12-7-5-11(6-8-12)9-10-15(28,17(23,24)18(25,26)27)13-3-1-2-4-14(13)16(20,21)22/h1-10,28H/b10-9+
InChIKeyKCIGOTXRECTVDB-MDZDMXLPSA-N
XLogP5.94
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.27
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]pent-1-en-3-ol 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 (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]pent-1-en-3-ol?
The IUPAC name of (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]pent-1-en-3-ol (CID 166059754) is (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]pent-1-en-3-ol.
What is the SMILES notation for (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]pent-1-en-3-ol?
The canonical SMILES for (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]pent-1-en-3-ol is OC(/C=C/c1ccc(F)cc1)(c1ccccc1C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]pent-1-en-3-ol?
The InChIKey is KCIGOTXRECTVDB-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H11F9O/c19-12-7-5-11(6-8-12)9-10-15(28,17(23,24)18(25,26)27)13-3-1-2-4-14(13)16(20,21)22/h1-10,28H/b10-9+.
What are the key properties of (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]pent-1-en-3-ol?
(E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]pent-1-en-3-ol has a molecular weight of 414.27 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-[2-(trifluoromethyl)phenyl]pent-1-en-3-ol is sourced from PubChem (CID 166059754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).