deuterio(fluoro)methane;bis(1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane);bis(2-methylpropan-2-ol);phenol;bis([1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene);[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene;phenoxide

C70H57F51O13-2 — CID 159942490

IUPACdeuterio(fluoro)methane;bis(1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane);bis(2-methylpropan-2-ol);phenol;bis([1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene);[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene;phenoxide
SMILESCC(C)(C)O.CC(C)(C)O.FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)F.FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)F.FC(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)Oc1ccccc1.FC(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)Oc1ccccc1.F[C-](OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.[2H]CF.[O-]c1ccccc1
InChIInChI=1S/2C11H6F10O2.C11H5F10O2.3C6H6O.2C5F10O.2C4H10O.CH3F/c3*12-7(8(13,14)22-6-4-2-1-3-5-6)23-11(20,21)9(15,16)10(17,18)19;3*7-6-4-2-1-3-5-6;2*6-1(7)2(8)16-5(14,15)3(9,10)4(11,12)13;2*1-4(2,3)5;1-2/h2*1-5,7H;1-5H;3*1-5,7H;;;2*5H,1-3H3;1H3/q;;-1;;;;;;;;/p-1/i;;;;;;;;;;1D
InChIKeyOBBCDTNMFJMBLK-VZXDIZMMSA-M
MW2076.12 g/mol
LogP27.79
Rot. Bonds24

About deuterio(fluoro)methane;bis(1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane);bis(2-methylpropan-2-ol);phenol;bis([1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene);[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene;phenoxide

deuterio(fluoro)methane;bis(1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane);bis(2-methylpropan-2-ol);phenol;bis([1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene);[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene;phenoxide (PubChem CID 159942490) has the molecular formula C70H57F51O13-2 and a molecular weight of 2076.12 g/mol. Its IUPAC name is deuterio(fluoro)methane;bis(1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane);bis(2-methylpropan-2-ol);phenol;bis([1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene);[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene;phenoxide.

Molecular Properties

Compound Namedeuterio(fluoro)methane;bis(1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane);bis(2-methylpropan-2-ol);phenol;bis([1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene);[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene;phenoxide
PubChem CID159942490
Molecular FormulaC70H57F51O13-2
Molecular Weight2076.12 g/mol
Exact Mass2075.31
IUPAC Namedeuterio(fluoro)methane;bis(1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane);bis(2-methylpropan-2-ol);phenol;bis([1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene);[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene;phenoxide
SMILESCC(C)(C)O.CC(C)(C)O.FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)F.FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)F.FC(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)Oc1ccccc1.FC(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)Oc1ccccc1.F[C-](OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.[2H]CF.[O-]c1ccccc1
InChIInChI=1S/2C11H6F10O2.C11H5F10O2.3C6H6O.2C5F10O.2C4H10O.CH3F/c3*12-7(8(13,14)22-6-4-2-1-3-5-6)23-11(20,21)9(15,16)10(17,18)19;3*7-6-4-2-1-3-5-6;2*6-1(7)2(8)16-5(14,15)3(9,10)4(11,12)13;2*1-4(2,3)5;1-2/h2*1-5,7H;1-5H;3*1-5,7H;;;2*5H,1-3H3;1H3/q;;-1;;;;;;;;/p-1/i;;;;;;;;;;1D
InChIKeyOBBCDTNMFJMBLK-VZXDIZMMSA-M
XLogP27.79
TPSA177.82 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002076.12
LogP ≤ 527.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;bis(1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane);bis(2-methylpropan-2-ol);phenol;bis([1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene);[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene;phenoxide?
The IUPAC name of deuterio(fluoro)methane;bis(1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane);bis(2-methylpropan-2-ol);phenol;bis([1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene);[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene;phenoxide (CID 159942490) is deuterio(fluoro)methane;bis(1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane);bis(2-methylpropan-2-ol);phenol;bis([1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene);[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene;phenoxide.
What is the SMILES notation for deuterio(fluoro)methane;bis(1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane);bis(2-methylpropan-2-ol);phenol;bis([1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene);[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene;phenoxide?
The canonical SMILES for deuterio(fluoro)methane;bis(1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane);bis(2-methylpropan-2-ol);phenol;bis([1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene);[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene;phenoxide is CC(C)(C)O.CC(C)(C)O.FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)F.FC(F)=C(F)OC(F)(F)C(F)(F)C(F)(F)F.FC(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)Oc1ccccc1.FC(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)Oc1ccccc1.F[C-](OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.[2H]CF.[O-]c1ccccc1.
What is the InChIKey of deuterio(fluoro)methane;bis(1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane);bis(2-methylpropan-2-ol);phenol;bis([1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene);[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene;phenoxide?
The InChIKey is OBBCDTNMFJMBLK-VZXDIZMMSA-M. The full InChI is InChI=1S/2C11H6F10O2.C11H5F10O2.3C6H6O.2C5F10O.2C4H10O.CH3F/c3*12-7(8(13,14)22-6-4-2-1-3-5-6)23-11(20,21)9(15,16)10(17,18)19;3*7-6-4-2-1-3-5-6;2*6-1(7)2(8)16-5(14,15)3(9,10)4(11,12)13;2*1-4(2,3)5;1-2/h2*1-5,7H;1-5H;3*1-5,7H;;;2*5H,1-3H3;1H3/q;;-1;;;;;;;;/p-1/i;;;;;;;;;;1D.
What are the key properties of deuterio(fluoro)methane;bis(1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane);bis(2-methylpropan-2-ol);phenol;bis([1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene);[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene;phenoxide?
deuterio(fluoro)methane;bis(1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane);bis(2-methylpropan-2-ol);phenol;bis([1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene);[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene;phenoxide has a molecular weight of 2076.12 g/mol, XLogP of 27.79, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(fluoro)methane;bis(1,1,1,2,2,3,3-heptafluoro-3-(1,2,2-trifluoroethenoxy)propane);bis(2-methylpropan-2-ol);phenol;bis([1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene);[1,1,2-trifluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)ethoxy]benzene;phenoxide is sourced from PubChem (CID 159942490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).