5,5,6,6,7,7,8,8,8-nonafluoro-3-iodo-1-(4-methoxyphenyl)-2-methyloct-3-en-2-ol

C16H14F9IO2 — CID 164897946

IUPAC5,5,6,6,7,7,8,8,8-nonafluoro-3-iodo-1-(4-methoxyphenyl)-2-methyloct-3-en-2-ol
SMILESCOc1ccc(CC(C)(O)C(I)=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H14F9IO2/c1-12(27,7-9-3-5-10(28-2)6-4-9)11(26)8-13(17,18)14(19,20)15(21,22)16(23,24)25/h3-6,8,27H,7H2,1-2H3
InChIKeyUVCRKYHHWGCCFU-UHFFFAOYSA-N
MW536.17 g/mol
LogP5.78
Rot. Bonds7

About 5,5,6,6,7,7,8,8,8-nonafluoro-3-iodo-1-(4-methoxyphenyl)-2-methyloct-3-en-2-ol

5,5,6,6,7,7,8,8,8-nonafluoro-3-iodo-1-(4-methoxyphenyl)-2-methyloct-3-en-2-ol (PubChem CID 164897946) has the molecular formula C16H14F9IO2 and a molecular weight of 536.17 g/mol. Its IUPAC name is 5,5,6,6,7,7,8,8,8-nonafluoro-3-iodo-1-(4-methoxyphenyl)-2-methyloct-3-en-2-ol.

Molecular Properties

Compound Name5,5,6,6,7,7,8,8,8-nonafluoro-3-iodo-1-(4-methoxyphenyl)-2-methyloct-3-en-2-ol
PubChem CID164897946
Molecular FormulaC16H14F9IO2
Molecular Weight536.17 g/mol
Exact Mass535.99
IUPAC Name5,5,6,6,7,7,8,8,8-nonafluoro-3-iodo-1-(4-methoxyphenyl)-2-methyloct-3-en-2-ol
SMILESCOc1ccc(CC(C)(O)C(I)=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H14F9IO2/c1-12(27,7-9-3-5-10(28-2)6-4-9)11(26)8-13(17,18)14(19,20)15(21,22)16(23,24)25/h3-6,8,27H,7H2,1-2H3
InChIKeyUVCRKYHHWGCCFU-UHFFFAOYSA-N
XLogP5.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.17
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,5,6,6,7,7,8,8,8-nonafluoro-3-iodo-1-(4-methoxyphenyl)-2-methyloct-3-en-2-ol with MolForge

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Related Compounds

(Z)-5,5,6,6,7,7,8,8,8-nonafluoro-3-iodo-2-methyloct-3-en-2-ol
CID 12036415
3-hydroxy-4-(4-methoxyphenyl)-3-methylbutan-2-one
CID 67840542
1-(4-methoxyphenyl)-2,3-dimethylbut-3-en-2-ol
CID 79189896
2,2-difluoro-3-hydroxy-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 55167754
2,2-difluoro-3-(4-methoxyphenyl)propanal
CID 54572596
1-(3,5-difluorophenyl)-3-(4-methoxyphenyl)-2-methylpropan-2-ol
CID 105402488
1,2-bis(4-methoxyphenyl)propan-2-amine
CID 63273092
1-methoxy-4-(2,2,3,3-tetrafluoropropyl)benzene
CID 132937165
2-(4-methoxyphenyl)-1-(4-methylphenyl)propan-2-ol
CID 60798775
2-(3,5-difluorophenyl)-1-(4-methoxyphenyl)propan-2-ol
CID 63273431
3-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 131843624
2-amino-3-(4-methoxyphenyl)-2-methylpropan-1-ol
CID 22961263

Frequently Asked Questions

What is the IUPAC name of 5,5,6,6,7,7,8,8,8-nonafluoro-3-iodo-1-(4-methoxyphenyl)-2-methyloct-3-en-2-ol?
The IUPAC name of 5,5,6,6,7,7,8,8,8-nonafluoro-3-iodo-1-(4-methoxyphenyl)-2-methyloct-3-en-2-ol (CID 164897946) is 5,5,6,6,7,7,8,8,8-nonafluoro-3-iodo-1-(4-methoxyphenyl)-2-methyloct-3-en-2-ol.
What is the SMILES notation for 5,5,6,6,7,7,8,8,8-nonafluoro-3-iodo-1-(4-methoxyphenyl)-2-methyloct-3-en-2-ol?
The canonical SMILES for 5,5,6,6,7,7,8,8,8-nonafluoro-3-iodo-1-(4-methoxyphenyl)-2-methyloct-3-en-2-ol is COc1ccc(CC(C)(O)C(I)=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 5,5,6,6,7,7,8,8,8-nonafluoro-3-iodo-1-(4-methoxyphenyl)-2-methyloct-3-en-2-ol?
The InChIKey is UVCRKYHHWGCCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F9IO2/c1-12(27,7-9-3-5-10(28-2)6-4-9)11(26)8-13(17,18)14(19,20)15(21,22)16(23,24)25/h3-6,8,27H,7H2,1-2H3.
What are the key properties of 5,5,6,6,7,7,8,8,8-nonafluoro-3-iodo-1-(4-methoxyphenyl)-2-methyloct-3-en-2-ol?
5,5,6,6,7,7,8,8,8-nonafluoro-3-iodo-1-(4-methoxyphenyl)-2-methyloct-3-en-2-ol has a molecular weight of 536.17 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,6,7,7,8,8,8-nonafluoro-3-iodo-1-(4-methoxyphenyl)-2-methyloct-3-en-2-ol is sourced from PubChem (CID 164897946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).