3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol

C18H17F13O2 — CID 156763018

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol
SMILESCC(C)COc1cccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C18H17F13O2/c1-9(2)8-33-11-5-3-4-10(6-11)12(32)7-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h3-6,9,12,32H,7-8H2,1-2H3
InChIKeyXUNWGDNDPOWMGC-UHFFFAOYSA-N
MW512.31 g/mol
LogP6.88
Rot. Bonds10

About 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol (PubChem CID 156763018) has the molecular formula C18H17F13O2 and a molecular weight of 512.31 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol
PubChem CID156763018
Molecular FormulaC18H17F13O2
Molecular Weight512.31 g/mol
Exact Mass512.10
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol
SMILESCC(C)COc1cccc(C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C18H17F13O2/c1-9(2)8-33-11-5-3-4-10(6-11)12(32)7-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h3-6,9,12,32H,7-8H2,1-2H3
InChIKeyXUNWGDNDPOWMGC-UHFFFAOYSA-N
XLogP6.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.31
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol with MolForge

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Related Compounds

3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(3-methoxyphenyl)heptan-1-ol
CID 156764306
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-ethoxyphenyl)-3,3,4,4,4-pentafluorobutan-1-ol
CID 156763940
1-(3-ethylphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 156763031
3,3,4,4,4-pentafluoro-1-(3-propoxyphenyl)butan-1-ol
CID 156764220
1-[3-(diethylamino)phenyl]-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol
CID 156763304
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
1-ethoxy-3-(3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-methoxyheptyl)benzene
CID 156764273
1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 23399142
1-(2-methylpropoxy)-3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-methoxyheptan-2-yl)benzene
CID 156763335
ethane;1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 142361256

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol (CID 156763018) is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol is CC(C)COc1cccc(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 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol?
The InChIKey is XUNWGDNDPOWMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F13O2/c1-9(2)8-33-11-5-3-4-10(6-11)12(32)7-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h3-6,9,12,32H,7-8H2,1-2H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol?
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol has a molecular weight of 512.31 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[3-(2-methylpropoxy)phenyl]octan-1-ol is sourced from PubChem (CID 156763018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).