3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(2-propylphenyl)heptan-1-ol

C16H15F11O — CID 156764712

IUPAC3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(2-propylphenyl)heptan-1-ol
SMILESCCCc1ccccc1C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H15F11O/c1-2-5-9-6-3-4-7-10(9)11(28)8-12(17,18)13(19,20)14(21,22)15(23,24)16(25,26)27/h3-4,6-7,11,28H,2,5,8H2,1H3
InChIKeyJUAVKNCJJZUUDO-UHFFFAOYSA-N
MW432.27 g/mol
LogP6.17
Rot. Bonds8

About 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(2-propylphenyl)heptan-1-ol

3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(2-propylphenyl)heptan-1-ol (PubChem CID 156764712) has the molecular formula C16H15F11O and a molecular weight of 432.27 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(2-propylphenyl)heptan-1-ol.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(2-propylphenyl)heptan-1-ol
PubChem CID156764712
Molecular FormulaC16H15F11O
Molecular Weight432.27 g/mol
Exact Mass432.09
IUPAC Name3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(2-propylphenyl)heptan-1-ol
SMILESCCCc1ccccc1C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H15F11O/c1-2-5-9-6-3-4-7-10(9)11(28)8-12(17,18)13(19,20)14(21,22)15(23,24)16(25,26)27/h3-4,6-7,11,28H,2,5,8H2,1H3
InChIKeyJUAVKNCJJZUUDO-UHFFFAOYSA-N
XLogP6.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.27
LogP ≤ 56.17
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 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(2-propylphenyl)heptan-1-ol?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(2-propylphenyl)heptan-1-ol (CID 156764712) is 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(2-propylphenyl)heptan-1-ol.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(2-propylphenyl)heptan-1-ol?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(2-propylphenyl)heptan-1-ol is CCCc1ccccc1C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(2-propylphenyl)heptan-1-ol?
The InChIKey is JUAVKNCJJZUUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F11O/c1-2-5-9-6-3-4-7-10(9)11(28)8-12(17,18)13(19,20)14(21,22)15(23,24)16(25,26)27/h3-4,6-7,11,28H,2,5,8H2,1H3.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(2-propylphenyl)heptan-1-ol?
3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(2-propylphenyl)heptan-1-ol has a molecular weight of 432.27 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(2-propylphenyl)heptan-1-ol is sourced from PubChem (CID 156764712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).