4,5,5,5-tetrafluoro-1-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentoxy]-4-(trifluoromethyl)pentan-2-ol

C12H12F14O3 — CID 59689356

IUPAC4,5,5,5-tetrafluoro-1-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentoxy]-4-(trifluoromethyl)pentan-2-ol
SMILESOC(COCC(O)CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F14O3/c13-7(9(15,16)17,10(18,19)20)1-5(27)3-29-4-6(28)2-8(14,11(21,22)23)12(24,25)26/h5-6,27-28H,1-4H2
InChIKeyRQRMGXXXSACPHX-UHFFFAOYSA-N
MW470.20 g/mol
LogP4.17
Rot. Bonds8

About 4,5,5,5-tetrafluoro-1-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentoxy]-4-(trifluoromethyl)pentan-2-ol

4,5,5,5-tetrafluoro-1-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentoxy]-4-(trifluoromethyl)pentan-2-ol (PubChem CID 59689356) has the molecular formula C12H12F14O3 and a molecular weight of 470.20 g/mol. Its IUPAC name is 4,5,5,5-tetrafluoro-1-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentoxy]-4-(trifluoromethyl)pentan-2-ol.

Molecular Properties

Compound Name4,5,5,5-tetrafluoro-1-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentoxy]-4-(trifluoromethyl)pentan-2-ol
PubChem CID59689356
Molecular FormulaC12H12F14O3
Molecular Weight470.20 g/mol
Exact Mass470.06
IUPAC Name4,5,5,5-tetrafluoro-1-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentoxy]-4-(trifluoromethyl)pentan-2-ol
SMILESOC(COCC(O)CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F14O3/c13-7(9(15,16)17,10(18,19)20)1-5(27)3-29-4-6(28)2-8(14,11(21,22)23)12(24,25)26/h5-6,27-28H,1-4H2
InChIKeyRQRMGXXXSACPHX-UHFFFAOYSA-N
XLogP4.17
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.20
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,4,5,5,6,6,7,7,7-nonafluoro-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]heptan-2-ol
CID 175898176
1,3-bis(2,2,3,3,4,4,4-heptafluorobutoxy)propan-2-ol
CID 98454538
5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4,4-dimethyl-1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)decan-2-ol
CID 172565177
1-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-(2,2,3,3,3-pentafluoropropoxy)propan-2-ol
CID 142737837
1-(2,2-difluoroethoxy)-3-(2,2-difluoro-2-hydroxyethoxy)propan-2-ol
CID 154623548
(2R)-3-(2,2,3,3,4,4,4-heptafluorobutoxy)propane-1,2-diol
CID 95757053
1-amino-3-(3-amino-2-hydroxypropoxy)propan-2-ol
CID 15323033
3-(2,3-dihydroxypropoxy)propane-1,2-diol;propane-1,2,3-triol
CID 87090459
3-(2-amino-2-hydroxyethoxy)propane-1,2-diol
CID 87602858
1-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propoxy]butan-2-ol
CID 134453133
magnesium;3-(2,3-dihydroxypropoxy)propane-1,2-diol;dichloride
CID 174372262
(2S)-2-amino-4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid
CID 129061051

Frequently Asked Questions

What is the IUPAC name of 4,5,5,5-tetrafluoro-1-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentoxy]-4-(trifluoromethyl)pentan-2-ol?
The IUPAC name of 4,5,5,5-tetrafluoro-1-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentoxy]-4-(trifluoromethyl)pentan-2-ol (CID 59689356) is 4,5,5,5-tetrafluoro-1-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentoxy]-4-(trifluoromethyl)pentan-2-ol.
What is the SMILES notation for 4,5,5,5-tetrafluoro-1-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentoxy]-4-(trifluoromethyl)pentan-2-ol?
The canonical SMILES for 4,5,5,5-tetrafluoro-1-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentoxy]-4-(trifluoromethyl)pentan-2-ol is OC(COCC(O)CC(F)(C(F)(F)F)C(F)(F)F)CC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,5,5,5-tetrafluoro-1-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentoxy]-4-(trifluoromethyl)pentan-2-ol?
The InChIKey is RQRMGXXXSACPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F14O3/c13-7(9(15,16)17,10(18,19)20)1-5(27)3-29-4-6(28)2-8(14,11(21,22)23)12(24,25)26/h5-6,27-28H,1-4H2.
What are the key properties of 4,5,5,5-tetrafluoro-1-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentoxy]-4-(trifluoromethyl)pentan-2-ol?
4,5,5,5-tetrafluoro-1-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentoxy]-4-(trifluoromethyl)pentan-2-ol has a molecular weight of 470.20 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5,5-tetrafluoro-1-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentoxy]-4-(trifluoromethyl)pentan-2-ol is sourced from PubChem (CID 59689356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).