1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol

C16H13F13O — CID 156763031

IUPAC1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
SMILESCCc1cccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C16H13F13O/c1-2-8-4-3-5-9(6-8)10(30)7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h3-6,10,30H,2,7H2,1H3
InChIKeyWFIBEEAWPVOHBR-UHFFFAOYSA-N
MW468.25 g/mol
LogP6.41
Rot. Bonds8

About 1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol

1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol (PubChem CID 156763031) has the molecular formula C16H13F13O and a molecular weight of 468.25 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol.

Molecular Properties

Compound Name1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
PubChem CID156763031
Molecular FormulaC16H13F13O
Molecular Weight468.25 g/mol
Exact Mass468.08
IUPAC Name1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
SMILESCCc1cccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C16H13F13O/c1-2-8-4-3-5-9(6-8)10(30)7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h3-6,10,30H,2,7H2,1H3
InChIKeyWFIBEEAWPVOHBR-UHFFFAOYSA-N
XLogP6.41
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.25
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-(3-propan-2-ylphenyl)octan-1-ol
CID 156765512
1-[3-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 156763304
1-ethyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-1-methoxydecyl)benzene
CID 156765829
3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(3-methoxyphenyl)heptan-1-ol
CID 156764306
1-[3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-hydroxyoctyl)phenyl]ethanone
CID 156763840
methyl 3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-hydroxyheptyl)benzoate
CID 156765834
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol
CID 156763018
3,3,4,4,4-pentafluoro-1-[3-(2-methylpropyl)phenyl]butan-1-ol
CID 156764542
1-(3-bromophenyl)-3,3,4,4,5,5,5-heptafluoropentan-1-ol
CID 156764796
1-(3-chlorophenyl)-3,3,4,4,5,5,5-heptafluoropentan-1-ol
CID 156763405
3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(4-methylphenyl)heptan-1-ol
CID 156764052
1-(4-tert-butylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol?
The IUPAC name of 1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol (CID 156763031) is 1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol.
What is the SMILES notation for 1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol?
The canonical SMILES for 1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol is CCc1cccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol?
The InChIKey is WFIBEEAWPVOHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F13O/c1-2-8-4-3-5-9(6-8)10(30)7-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h3-6,10,30H,2,7H2,1H3.
What are the key properties of 1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol?
1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol has a molecular weight of 468.25 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol is sourced from PubChem (CID 156763031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).