methane;[(2S,3R)-4,4,4-trifluoro-2,3-dihydroxybutyl] benzoate;(2S,3R)-1,1,1-trifluoropentane-2,3-diol

C17H24F6O6 — CID 157079554

IUPACmethane;[(2S,3R)-4,4,4-trifluoro-2,3-dihydroxybutyl] benzoate;(2S,3R)-1,1,1-trifluoropentane-2,3-diol
SMILESC.CC[C@@H](O)[C@H](O)C(F)(F)F.O=C(OC[C@H](O)[C@@H](O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H11F3O4.C5H9F3O2.CH4/c12-11(13,14)9(16)8(15)6-18-10(17)7-4-2-1-3-5-7;1-2-3(9)4(10)5(6,7)8;/h1-5,8-9,15-16H,6H2;3-4,9-10H,2H2,1H3;1H4/t8-,9+;3-,4+;/m01./s1
InChIKeyADJJKQJGXNEROD-ZWWGVHASSA-N
MW438.36 g/mol
LogP2.44
Rot. Bonds6

About methane;[(2S,3R)-4,4,4-trifluoro-2,3-dihydroxybutyl] benzoate;(2S,3R)-1,1,1-trifluoropentane-2,3-diol

methane;[(2S,3R)-4,4,4-trifluoro-2,3-dihydroxybutyl] benzoate;(2S,3R)-1,1,1-trifluoropentane-2,3-diol (PubChem CID 157079554) has the molecular formula C17H24F6O6 and a molecular weight of 438.36 g/mol. Its IUPAC name is methane;[(2S,3R)-4,4,4-trifluoro-2,3-dihydroxybutyl] benzoate;(2S,3R)-1,1,1-trifluoropentane-2,3-diol.

Molecular Properties

Compound Namemethane;[(2S,3R)-4,4,4-trifluoro-2,3-dihydroxybutyl] benzoate;(2S,3R)-1,1,1-trifluoropentane-2,3-diol
PubChem CID157079554
Molecular FormulaC17H24F6O6
Molecular Weight438.36 g/mol
Exact Mass438.15
IUPAC Namemethane;[(2S,3R)-4,4,4-trifluoro-2,3-dihydroxybutyl] benzoate;(2S,3R)-1,1,1-trifluoropentane-2,3-diol
SMILESC.CC[C@@H](O)[C@H](O)C(F)(F)F.O=C(OC[C@H](O)[C@@H](O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C11H11F3O4.C5H9F3O2.CH4/c12-11(13,14)9(16)8(15)6-18-10(17)7-4-2-1-3-5-7;1-2-3(9)4(10)5(6,7)8;/h1-5,8-9,15-16H,6H2;3-4,9-10H,2H2,1H3;1H4/t8-,9+;3-,4+;/m01./s1
InChIKeyADJJKQJGXNEROD-ZWWGVHASSA-N
XLogP2.44
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.36
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methane;[(2S,3R)-4,4,4-trifluoro-2,3-dihydroxybutyl] benzoate;(2S,3R)-1,1,1-trifluoropentane-2,3-diol?
The IUPAC name of methane;[(2S,3R)-4,4,4-trifluoro-2,3-dihydroxybutyl] benzoate;(2S,3R)-1,1,1-trifluoropentane-2,3-diol (CID 157079554) is methane;[(2S,3R)-4,4,4-trifluoro-2,3-dihydroxybutyl] benzoate;(2S,3R)-1,1,1-trifluoropentane-2,3-diol.
What is the SMILES notation for methane;[(2S,3R)-4,4,4-trifluoro-2,3-dihydroxybutyl] benzoate;(2S,3R)-1,1,1-trifluoropentane-2,3-diol?
The canonical SMILES for methane;[(2S,3R)-4,4,4-trifluoro-2,3-dihydroxybutyl] benzoate;(2S,3R)-1,1,1-trifluoropentane-2,3-diol is C.CC[C@@H](O)[C@H](O)C(F)(F)F.O=C(OC[C@H](O)[C@@H](O)C(F)(F)F)c1ccccc1.
What is the InChIKey of methane;[(2S,3R)-4,4,4-trifluoro-2,3-dihydroxybutyl] benzoate;(2S,3R)-1,1,1-trifluoropentane-2,3-diol?
The InChIKey is ADJJKQJGXNEROD-ZWWGVHASSA-N. The full InChI is InChI=1S/C11H11F3O4.C5H9F3O2.CH4/c12-11(13,14)9(16)8(15)6-18-10(17)7-4-2-1-3-5-7;1-2-3(9)4(10)5(6,7)8;/h1-5,8-9,15-16H,6H2;3-4,9-10H,2H2,1H3;1H4/t8-,9+;3-,4+;/m01./s1.
What are the key properties of methane;[(2S,3R)-4,4,4-trifluoro-2,3-dihydroxybutyl] benzoate;(2S,3R)-1,1,1-trifluoropentane-2,3-diol?
methane;[(2S,3R)-4,4,4-trifluoro-2,3-dihydroxybutyl] benzoate;(2S,3R)-1,1,1-trifluoropentane-2,3-diol has a molecular weight of 438.36 g/mol, XLogP of 2.44, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[(2S,3R)-4,4,4-trifluoro-2,3-dihydroxybutyl] benzoate;(2S,3R)-1,1,1-trifluoropentane-2,3-diol is sourced from PubChem (CID 157079554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).