(E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-naphthalen-2-ylpent-1-en-3-ol

C21H14F6O — CID 166059809

IUPAC(E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-naphthalen-2-ylpent-1-en-3-ol
SMILESOC(/C=C/c1ccc(F)cc1)(c1ccc2ccccc2c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H14F6O/c22-18-9-5-14(6-10-18)11-12-19(28,20(23,24)21(25,26)27)17-8-7-15-3-1-2-4-16(15)13-17/h1-13,28H/b12-11+
InChIKeyOXTOOQVLZHEKCG-VAWYXSNFSA-N
MW396.33 g/mol
LogP6.08
Rot. Bonds4

About (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-naphthalen-2-ylpent-1-en-3-ol

(E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-naphthalen-2-ylpent-1-en-3-ol (PubChem CID 166059809) has the molecular formula C21H14F6O and a molecular weight of 396.33 g/mol. Its IUPAC name is (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-naphthalen-2-ylpent-1-en-3-ol.

Molecular Properties

Compound Name(E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-naphthalen-2-ylpent-1-en-3-ol
PubChem CID166059809
Molecular FormulaC21H14F6O
Molecular Weight396.33 g/mol
Exact Mass396.09
IUPAC Name(E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-naphthalen-2-ylpent-1-en-3-ol
SMILESOC(/C=C/c1ccc(F)cc1)(c1ccc2ccccc2c1)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H14F6O/c22-18-9-5-14(6-10-18)11-12-19(28,20(23,24)21(25,26)27)17-8-7-15-3-1-2-4-16(15)13-17/h1-13,28H/b12-11+
InChIKeyOXTOOQVLZHEKCG-VAWYXSNFSA-N
XLogP6.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.33
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-naphthalen-2-ylpent-1-en-3-ol?
The IUPAC name of (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-naphthalen-2-ylpent-1-en-3-ol (CID 166059809) is (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-naphthalen-2-ylpent-1-en-3-ol.
What is the SMILES notation for (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-naphthalen-2-ylpent-1-en-3-ol?
The canonical SMILES for (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-naphthalen-2-ylpent-1-en-3-ol is OC(/C=C/c1ccc(F)cc1)(c1ccc2ccccc2c1)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-naphthalen-2-ylpent-1-en-3-ol?
The InChIKey is OXTOOQVLZHEKCG-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H14F6O/c22-18-9-5-14(6-10-18)11-12-19(28,20(23,24)21(25,26)27)17-8-7-15-3-1-2-4-16(15)13-17/h1-13,28H/b12-11+.
What are the key properties of (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-naphthalen-2-ylpent-1-en-3-ol?
(E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-naphthalen-2-ylpent-1-en-3-ol has a molecular weight of 396.33 g/mol, XLogP of 6.08, 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-naphthalen-2-ylpent-1-en-3-ol is sourced from PubChem (CID 166059809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).