2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3,3,4,4,5,5,6-octafluorotricyclo[5.2.1.02,6]decane

C26H22F20O2 — CID 91433541

IUPAC2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3,3,4,4,5,5,6-octafluorotricyclo[5.2.1.02,6]decane
SMILESCCC(C)c1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1.FC1(F)C(F)(F)C2(F)C3CCC(C3)C2(F)C1(F)F
InChIInChI=1S/C16H14F12O2.C10H8F8/c1-3-7(2)8-4-9(11(29,13(17,18)19)14(20,21)22)6-10(5-8)12(30,15(23,24)25)16(26,27)28;11-6-4-1-2-5(3-4)7(6,12)9(15,16)10(17,18)8(6,13)14/h4-7,29-30H,3H2,1-2H3;4-5H,1-3H2
InChIKeyIRTPYCKQERYZEW-UHFFFAOYSA-N
MW746.42 g/mol
LogP9.58
Rot. Bonds4

About 2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3,3,4,4,5,5,6-octafluorotricyclo[5.2.1.02,6]decane

2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3,3,4,4,5,5,6-octafluorotricyclo[5.2.1.02,6]decane (PubChem CID 91433541) has the molecular formula C26H22F20O2 and a molecular weight of 746.42 g/mol. Its IUPAC name is 2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3,3,4,4,5,5,6-octafluorotricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3,3,4,4,5,5,6-octafluorotricyclo[5.2.1.02,6]decane
PubChem CID91433541
Molecular FormulaC26H22F20O2
Molecular Weight746.42 g/mol
Exact Mass746.13
IUPAC Name2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3,3,4,4,5,5,6-octafluorotricyclo[5.2.1.02,6]decane
SMILESCCC(C)c1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1.FC1(F)C(F)(F)C2(F)C3CCC(C3)C2(F)C1(F)F
InChIInChI=1S/C16H14F12O2.C10H8F8/c1-3-7(2)8-4-9(11(29,13(17,18)19)14(20,21)22)6-10(5-8)12(30,15(23,24)25)16(26,27)28;11-6-4-1-2-5(3-4)7(6,12)9(15,16)10(17,18)8(6,13)14/h4-7,29-30H,3H2,1-2H3;4-5H,1-3H2
InChIKeyIRTPYCKQERYZEW-UHFFFAOYSA-N
XLogP9.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.42
LogP ≤ 59.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3,3,4,4,5,5,6-octafluorotricyclo[5.2.1.02,6]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3,3,4,4,5,5,6-octafluorotricyclo[5.2.1.02,6]decane?
The IUPAC name of 2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3,3,4,4,5,5,6-octafluorotricyclo[5.2.1.02,6]decane (CID 91433541) is 2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3,3,4,4,5,5,6-octafluorotricyclo[5.2.1.02,6]decane.
What is the SMILES notation for 2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3,3,4,4,5,5,6-octafluorotricyclo[5.2.1.02,6]decane?
The canonical SMILES for 2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3,3,4,4,5,5,6-octafluorotricyclo[5.2.1.02,6]decane is CCC(C)c1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c1.FC1(F)C(F)(F)C2(F)C3CCC(C3)C2(F)C1(F)F.
What is the InChIKey of 2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3,3,4,4,5,5,6-octafluorotricyclo[5.2.1.02,6]decane?
The InChIKey is IRTPYCKQERYZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F12O2.C10H8F8/c1-3-7(2)8-4-9(11(29,13(17,18)19)14(20,21)22)6-10(5-8)12(30,15(23,24)25)16(26,27)28;11-6-4-1-2-5(3-4)7(6,12)9(15,16)10(17,18)8(6,13)14/h4-7,29-30H,3H2,1-2H3;4-5H,1-3H2.
What are the key properties of 2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3,3,4,4,5,5,6-octafluorotricyclo[5.2.1.02,6]decane?
2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3,3,4,4,5,5,6-octafluorotricyclo[5.2.1.02,6]decane has a molecular weight of 746.42 g/mol, XLogP of 9.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-butan-2-yl-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3,3,4,4,5,5,6-octafluorotricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 91433541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).