(E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-(4-iodophenyl)pent-1-en-3-ol

C17H11F6IO — CID 166059804

IUPAC(E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-(4-iodophenyl)pent-1-en-3-ol
SMILESOC(/C=C/c1ccc(F)cc1)(c1ccc(I)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H11F6IO/c18-13-5-1-11(2-6-13)9-10-15(25,16(19,20)17(21,22)23)12-3-7-14(24)8-4-12/h1-10,25H/b10-9+
InChIKeyPBMQCXCFOGFYNQ-MDZDMXLPSA-N
MW472.17 g/mol
LogP5.53
Rot. Bonds4

About (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-(4-iodophenyl)pent-1-en-3-ol

(E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-(4-iodophenyl)pent-1-en-3-ol (PubChem CID 166059804) has the molecular formula C17H11F6IO and a molecular weight of 472.17 g/mol. Its IUPAC name is (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-(4-iodophenyl)pent-1-en-3-ol.

Molecular Properties

Compound Name(E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-(4-iodophenyl)pent-1-en-3-ol
PubChem CID166059804
Molecular FormulaC17H11F6IO
Molecular Weight472.17 g/mol
Exact Mass471.98
IUPAC Name(E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-(4-iodophenyl)pent-1-en-3-ol
SMILESOC(/C=C/c1ccc(F)cc1)(c1ccc(I)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H11F6IO/c18-13-5-1-11(2-6-13)9-10-15(25,16(19,20)17(21,22)23)12-3-7-14(24)8-4-12/h1-10,25H/b10-9+
InChIKeyPBMQCXCFOGFYNQ-MDZDMXLPSA-N
XLogP5.53
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.17
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-naphthalen-2-ylpent-1-en-3-ol
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1,4-bis(3,3,3-trifluoroprop-1-enyl)benzene
CID 162618541
1-fluoro-4-[(E)-2-(trifluoromethylsulfanyl)ethenyl]benzene
CID 102585436
1-iodo-4-[(E)-2-iodoethenyl]benzene
CID 89017176
1-[(E)-3,3-dimethylbut-1-enyl]-4-(trifluoromethyl)benzene
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CID 156764671
1-fluoro-4-[(1E,3E)-4-(4-fluorophenyl)buta-1,3-dienyl]benzene
CID 12032378
1-(4-fluorophenyl)-N-(4-iodophenyl)methanimine
CID 554998
1-fluoro-4-[(E)-3-[(E)-3-(4-fluorophenyl)-1-(4-iodophenyl)prop-2-enyl]sulfonyl-3-(4-iodophenyl)prop-1-enyl]benzene
CID 87903581

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-(4-iodophenyl)pent-1-en-3-ol?
The IUPAC name of (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-(4-iodophenyl)pent-1-en-3-ol (CID 166059804) is (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-(4-iodophenyl)pent-1-en-3-ol.
What is the SMILES notation for (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-(4-iodophenyl)pent-1-en-3-ol?
The canonical SMILES for (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-(4-iodophenyl)pent-1-en-3-ol is OC(/C=C/c1ccc(F)cc1)(c1ccc(I)cc1)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-(4-iodophenyl)pent-1-en-3-ol?
The InChIKey is PBMQCXCFOGFYNQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H11F6IO/c18-13-5-1-11(2-6-13)9-10-15(25,16(19,20)17(21,22)23)12-3-7-14(24)8-4-12/h1-10,25H/b10-9+.
What are the key properties of (E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-(4-iodophenyl)pent-1-en-3-ol?
(E)-4,4,5,5,5-pentafluoro-1-(4-fluorophenyl)-3-(4-iodophenyl)pent-1-en-3-ol has a molecular weight of 472.17 g/mol, XLogP of 5.53, 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-(4-iodophenyl)pent-1-en-3-ol is sourced from PubChem (CID 166059804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).