1,1,1,3,3-pentafluoro-4-[1,1,2,2,3,3-hexafluoro-4-(1,1,2-trifluoro-2-methylbutoxy)pentoxy]-2-(trifluoromethyl)pentan-2-ol

C16H17F17O3 — CID 89145137

IUPAC1,1,1,3,3-pentafluoro-4-[1,1,2,2,3,3-hexafluoro-4-(1,1,2-trifluoro-2-methylbutoxy)pentoxy]-2-(trifluoromethyl)pentan-2-ol
SMILESCCC(C)(F)C(F)(F)OC(C)C(F)(F)C(F)(F)C(F)(F)OC(C)C(F)(F)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H17F17O3/c1-5-8(4,17)15(30,31)35-7(3)10(20,21)12(22,23)16(32,33)36-6(2)9(18,19)11(34,13(24,25)26)14(27,28)29/h6-7,34H,5H2,1-4H3
InChIKeySABUOOAUMZUDLV-UHFFFAOYSA-N
MW580.28 g/mol
LogP6.88
Rot. Bonds11

About 1,1,1,3,3-pentafluoro-4-[1,1,2,2,3,3-hexafluoro-4-(1,1,2-trifluoro-2-methylbutoxy)pentoxy]-2-(trifluoromethyl)pentan-2-ol

1,1,1,3,3-pentafluoro-4-[1,1,2,2,3,3-hexafluoro-4-(1,1,2-trifluoro-2-methylbutoxy)pentoxy]-2-(trifluoromethyl)pentan-2-ol (PubChem CID 89145137) has the molecular formula C16H17F17O3 and a molecular weight of 580.28 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoro-4-[1,1,2,2,3,3-hexafluoro-4-(1,1,2-trifluoro-2-methylbutoxy)pentoxy]-2-(trifluoromethyl)pentan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoro-4-[1,1,2,2,3,3-hexafluoro-4-(1,1,2-trifluoro-2-methylbutoxy)pentoxy]-2-(trifluoromethyl)pentan-2-ol
PubChem CID89145137
Molecular FormulaC16H17F17O3
Molecular Weight580.28 g/mol
Exact Mass580.09
IUPAC Name1,1,1,3,3-pentafluoro-4-[1,1,2,2,3,3-hexafluoro-4-(1,1,2-trifluoro-2-methylbutoxy)pentoxy]-2-(trifluoromethyl)pentan-2-ol
SMILESCCC(C)(F)C(F)(F)OC(C)C(F)(F)C(F)(F)C(F)(F)OC(C)C(F)(F)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H17F17O3/c1-5-8(4,17)15(30,31)35-7(3)10(20,21)12(22,23)16(32,33)36-6(2)9(18,19)11(34,13(24,25)26)14(27,28)29/h6-7,34H,5H2,1-4H3
InChIKeySABUOOAUMZUDLV-UHFFFAOYSA-N
XLogP6.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.28
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3-pentafluoro-4-[1,1,2,2,3,3-hexafluoro-4-(1,1,2-trifluoro-2-methylbutoxy)pentoxy]-2-(trifluoromethyl)pentan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoro-4-[1,1,2,2,3,3-hexafluoro-4-(1,1,2-trifluoro-2-methylbutoxy)pentoxy]-2-(trifluoromethyl)pentan-2-ol?
The IUPAC name of 1,1,1,3,3-pentafluoro-4-[1,1,2,2,3,3-hexafluoro-4-(1,1,2-trifluoro-2-methylbutoxy)pentoxy]-2-(trifluoromethyl)pentan-2-ol (CID 89145137) is 1,1,1,3,3-pentafluoro-4-[1,1,2,2,3,3-hexafluoro-4-(1,1,2-trifluoro-2-methylbutoxy)pentoxy]-2-(trifluoromethyl)pentan-2-ol.
What is the SMILES notation for 1,1,1,3,3-pentafluoro-4-[1,1,2,2,3,3-hexafluoro-4-(1,1,2-trifluoro-2-methylbutoxy)pentoxy]-2-(trifluoromethyl)pentan-2-ol?
The canonical SMILES for 1,1,1,3,3-pentafluoro-4-[1,1,2,2,3,3-hexafluoro-4-(1,1,2-trifluoro-2-methylbutoxy)pentoxy]-2-(trifluoromethyl)pentan-2-ol is CCC(C)(F)C(F)(F)OC(C)C(F)(F)C(F)(F)C(F)(F)OC(C)C(F)(F)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3-pentafluoro-4-[1,1,2,2,3,3-hexafluoro-4-(1,1,2-trifluoro-2-methylbutoxy)pentoxy]-2-(trifluoromethyl)pentan-2-ol?
The InChIKey is SABUOOAUMZUDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F17O3/c1-5-8(4,17)15(30,31)35-7(3)10(20,21)12(22,23)16(32,33)36-6(2)9(18,19)11(34,13(24,25)26)14(27,28)29/h6-7,34H,5H2,1-4H3.
What are the key properties of 1,1,1,3,3-pentafluoro-4-[1,1,2,2,3,3-hexafluoro-4-(1,1,2-trifluoro-2-methylbutoxy)pentoxy]-2-(trifluoromethyl)pentan-2-ol?
1,1,1,3,3-pentafluoro-4-[1,1,2,2,3,3-hexafluoro-4-(1,1,2-trifluoro-2-methylbutoxy)pentoxy]-2-(trifluoromethyl)pentan-2-ol has a molecular weight of 580.28 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluoro-4-[1,1,2,2,3,3-hexafluoro-4-(1,1,2-trifluoro-2-methylbutoxy)pentoxy]-2-(trifluoromethyl)pentan-2-ol is sourced from PubChem (CID 89145137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).