1,1,1,3,3,3-hexafluoro-2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol

C15H5F19O2 — CID 13212498

IUPAC1,1,1,3,3,3-hexafluoro-2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
SMILESOC(c1cc(C(F)(F)C(F)(F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H5F19O2/c16-9(17,10(18,19)15(32,33)34)6-2-4(7(35,11(20,21)22)12(23,24)25)1-5(3-6)8(36,13(26,27)28)14(29,30)31/h1-3,35-36H
InChIKeyRCGUYMAPFQJCKA-UHFFFAOYSA-N
MW578.16 g/mol
LogP6.60
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol (PubChem CID 13212498) has the molecular formula C15H5F19O2 and a molecular weight of 578.16 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
PubChem CID13212498
Molecular FormulaC15H5F19O2
Molecular Weight578.16 g/mol
Exact Mass578.00
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
SMILESOC(c1cc(C(F)(F)C(F)(F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H5F19O2/c16-9(17,10(18,19)15(32,33)34)6-2-4(7(35,11(20,21)22)12(23,24)25)1-5(3-6)8(36,13(26,27)28)14(29,30)31/h1-3,35-36H
InChIKeyRCGUYMAPFQJCKA-UHFFFAOYSA-N
XLogP6.60
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.16
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol (CID 13212498) is 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol is OC(c1cc(C(F)(F)C(F)(F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol?
The InChIKey is RCGUYMAPFQJCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H5F19O2/c16-9(17,10(18,19)15(32,33)34)6-2-4(7(35,11(20,21)22)12(23,24)25)1-5(3-6)8(36,13(26,27)28)14(29,30)31/h1-3,35-36H.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol has a molecular weight of 578.16 g/mol, XLogP of 6.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol is sourced from PubChem (CID 13212498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).