ethane;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybutan-2-ol;1-[1,1,1,3,3,3-hexafluoro-2-(4-phenoxyphenyl)propan-2-yl]oxybutan-2-ol

C31H42F12O5 — CID 91158179

IUPACethane;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybutan-2-ol;1-[1,1,1,3,3,3-hexafluoro-2-(4-phenoxyphenyl)propan-2-yl]oxybutan-2-ol
SMILESCC.CC.CCC(O)COC(C)(C(F)(F)F)C(F)(F)F.CCC(O)COC(c1ccc(Oc2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H18F6O3.C8H12F6O2.2C2H6/c1-2-14(26)12-27-17(18(20,21)22,19(23,24)25)13-8-10-16(11-9-13)28-15-6-4-3-5-7-15;1-3-5(15)4-16-6(2,7(9,10)11)8(12,13)14;2*1-2/h3-11,14,26H,2,12H2,1H3;5,15H,3-4H2,1-2H3;2*1-2H3
InChIKeyIQSJOPWBLBNPFG-UHFFFAOYSA-N
MW722.65 g/mol
LogP10.30
Rot. Bonds11

About ethane;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybutan-2-ol;1-[1,1,1,3,3,3-hexafluoro-2-(4-phenoxyphenyl)propan-2-yl]oxybutan-2-ol

ethane;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybutan-2-ol;1-[1,1,1,3,3,3-hexafluoro-2-(4-phenoxyphenyl)propan-2-yl]oxybutan-2-ol (PubChem CID 91158179) has the molecular formula C31H42F12O5 and a molecular weight of 722.65 g/mol. Its IUPAC name is ethane;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybutan-2-ol;1-[1,1,1,3,3,3-hexafluoro-2-(4-phenoxyphenyl)propan-2-yl]oxybutan-2-ol.

Molecular Properties

Compound Nameethane;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybutan-2-ol;1-[1,1,1,3,3,3-hexafluoro-2-(4-phenoxyphenyl)propan-2-yl]oxybutan-2-ol
PubChem CID91158179
Molecular FormulaC31H42F12O5
Molecular Weight722.65 g/mol
Exact Mass722.28
IUPAC Nameethane;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybutan-2-ol;1-[1,1,1,3,3,3-hexafluoro-2-(4-phenoxyphenyl)propan-2-yl]oxybutan-2-ol
SMILESCC.CC.CCC(O)COC(C)(C(F)(F)F)C(F)(F)F.CCC(O)COC(c1ccc(Oc2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C19H18F6O3.C8H12F6O2.2C2H6/c1-2-14(26)12-27-17(18(20,21)22,19(23,24)25)13-8-10-16(11-9-13)28-15-6-4-3-5-7-15;1-3-5(15)4-16-6(2,7(9,10)11)8(12,13)14;2*1-2/h3-11,14,26H,2,12H2,1H3;5,15H,3-4H2,1-2H3;2*1-2H3
InChIKeyIQSJOPWBLBNPFG-UHFFFAOYSA-N
XLogP10.30
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.65
LogP ≤ 510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethane;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybutan-2-ol;1-[1,1,1,3,3,3-hexafluoro-2-(4-phenoxyphenyl)propan-2-yl]oxybutan-2-ol with MolForge

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Related Compounds

1,1,1-trifluoro-2-(4-phenoxyphenyl)propan-2-ol
CID 13463093
1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;1,3-bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]propan-2-ol;ethane;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane);toluene;1,3-xylene;1,4-xylene
CID 158315814
1-(2-methylbutan-2-yl)-4-phenoxybenzene
CID 67473143
(2S)-1-[4-[2-[4-[(2S)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974246
(2S)-1-[4-[2-[4-[(2R)-2-hydroxy-3-phenoxypropoxy]phenyl]propan-2-yl]phenoxy]-3-phenoxypropan-2-ol
CID 92974245
ethane;phenoxybenzene;propane
CID 90923491
(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(4-phenoxyphenyl)methoxy]propan-2-ol
CID 10325161
phenoxybenzene;propane-2,2-diol
CID 174556232
1-phenoxy-4-(2,4,4-trimethylhexan-2-yl)benzene
CID 123620932
ethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 143919845
1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane
CID 145059782
(2R)-1-(3-phenoxypropoxy)butan-2-ol
CID 158011713

Frequently Asked Questions

What is the IUPAC name of ethane;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybutan-2-ol;1-[1,1,1,3,3,3-hexafluoro-2-(4-phenoxyphenyl)propan-2-yl]oxybutan-2-ol?
The IUPAC name of ethane;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybutan-2-ol;1-[1,1,1,3,3,3-hexafluoro-2-(4-phenoxyphenyl)propan-2-yl]oxybutan-2-ol (CID 91158179) is ethane;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybutan-2-ol;1-[1,1,1,3,3,3-hexafluoro-2-(4-phenoxyphenyl)propan-2-yl]oxybutan-2-ol.
What is the SMILES notation for ethane;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybutan-2-ol;1-[1,1,1,3,3,3-hexafluoro-2-(4-phenoxyphenyl)propan-2-yl]oxybutan-2-ol?
The canonical SMILES for ethane;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybutan-2-ol;1-[1,1,1,3,3,3-hexafluoro-2-(4-phenoxyphenyl)propan-2-yl]oxybutan-2-ol is CC.CC.CCC(O)COC(C)(C(F)(F)F)C(F)(F)F.CCC(O)COC(c1ccc(Oc2ccccc2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethane;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybutan-2-ol;1-[1,1,1,3,3,3-hexafluoro-2-(4-phenoxyphenyl)propan-2-yl]oxybutan-2-ol?
The InChIKey is IQSJOPWBLBNPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6O3.C8H12F6O2.2C2H6/c1-2-14(26)12-27-17(18(20,21)22,19(23,24)25)13-8-10-16(11-9-13)28-15-6-4-3-5-7-15;1-3-5(15)4-16-6(2,7(9,10)11)8(12,13)14;2*1-2/h3-11,14,26H,2,12H2,1H3;5,15H,3-4H2,1-2H3;2*1-2H3.
What are the key properties of ethane;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybutan-2-ol;1-[1,1,1,3,3,3-hexafluoro-2-(4-phenoxyphenyl)propan-2-yl]oxybutan-2-ol?
ethane;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybutan-2-ol;1-[1,1,1,3,3,3-hexafluoro-2-(4-phenoxyphenyl)propan-2-yl]oxybutan-2-ol has a molecular weight of 722.65 g/mol, XLogP of 10.30, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxybutan-2-ol;1-[1,1,1,3,3,3-hexafluoro-2-(4-phenoxyphenyl)propan-2-yl]oxybutan-2-ol is sourced from PubChem (CID 91158179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).