bis[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate

C16H3F27O6 — CID 134874690

IUPACbis[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate
SMILESO=C(OC(C(F)(F)F)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F)C(C(=O)OC(C(F)(F)F)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H3F27O6/c17-4(18,19)1(2(44)48-7(13(32,33)34,14(35,36)37)5(46,9(20,21)22)10(23,24)25)3(45)49-8(15(38,39)40,16(41,42)43)6(47,11(26,27)28)12(29,30)31/h1,46-47H
InChIKeyKOTMRWMEHRYIJM-UHFFFAOYSA-N
MW804.14 g/mol
LogP6.69
Rot. Bonds6

About bis[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate

bis[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate (PubChem CID 134874690) has the molecular formula C16H3F27O6 and a molecular weight of 804.14 g/mol. Its IUPAC name is bis[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate.

Molecular Properties

Compound Namebis[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate
PubChem CID134874690
Molecular FormulaC16H3F27O6
Molecular Weight804.14 g/mol
Exact Mass803.95
IUPAC Namebis[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate
SMILESO=C(OC(C(F)(F)F)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F)C(C(=O)OC(C(F)(F)F)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C16H3F27O6/c17-4(18,19)1(2(44)48-7(13(32,33)34,14(35,36)37)5(46,9(20,21)22)10(23,24)25)3(45)49-8(15(38,39)40,16(41,42)43)6(47,11(26,27)28)12(29,30)31/h1,46-47H
InChIKeyKOTMRWMEHRYIJM-UHFFFAOYSA-N
XLogP6.69
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.14
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-ethyl 3-O-[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate
CID 12504219
2,3,3-Trifluoro-2-(fluoromethyl)-3-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)propan-2-yl]oxypropan-2-yl]oxypropan-2-yl]oxypropanoic acid
CID 87841842

Frequently Asked Questions

What is the IUPAC name of bis[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate?
The IUPAC name of bis[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate (CID 134874690) is bis[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate.
What is the SMILES notation for bis[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate?
The canonical SMILES for bis[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate is O=C(OC(C(F)(F)F)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F)C(C(=O)OC(C(F)(F)F)(C(F)(F)F)C(O)(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate?
The InChIKey is KOTMRWMEHRYIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H3F27O6/c17-4(18,19)1(2(44)48-7(13(32,33)34,14(35,36)37)5(46,9(20,21)22)10(23,24)25)3(45)49-8(15(38,39)40,16(41,42)43)6(47,11(26,27)28)12(29,30)31/h1,46-47H.
What are the key properties of bis[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate?
bis[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate has a molecular weight of 804.14 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate is sourced from PubChem (CID 134874690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).