methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate

C11H19F3O3 — CID 54474675

IUPACmethyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate
SMILESCOC(=O)[C@H](CC(C)C)[C@H](O)CCC(F)(F)F
InChIInChI=1S/C11H19F3O3/c1-7(2)6-8(10(16)17-3)9(15)4-5-11(12,13)14/h7-9,15H,4-6H2,1-3H3/t8-,9-/m1/s1
InChIKeyXKSIGJSDIRPIIY-RKDXNWHRSA-N
MW256.26 g/mol
LogP2.53
Rot. Bonds6

About methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate

methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate (PubChem CID 54474675) has the molecular formula C11H19F3O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate
PubChem CID54474675
Molecular FormulaC11H19F3O3
Molecular Weight256.26 g/mol
Exact Mass256.13
IUPAC Namemethyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate
SMILESCOC(=O)[C@H](CC(C)C)[C@H](O)CCC(F)(F)F
InChIInChI=1S/C11H19F3O3/c1-7(2)6-8(10(16)17-3)9(15)4-5-11(12,13)14/h7-9,15H,4-6H2,1-3H3/t8-,9-/m1/s1
InChIKeyXKSIGJSDIRPIIY-RKDXNWHRSA-N
XLogP2.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate?
The IUPAC name of methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate (CID 54474675) is methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate.
What is the SMILES notation for methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate?
The canonical SMILES for methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate is COC(=O)[C@H](CC(C)C)[C@H](O)CCC(F)(F)F.
What is the InChIKey of methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate?
The InChIKey is XKSIGJSDIRPIIY-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H19F3O3/c1-7(2)6-8(10(16)17-3)9(15)4-5-11(12,13)14/h7-9,15H,4-6H2,1-3H3/t8-,9-/m1/s1.
What are the key properties of methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate?
methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate has a molecular weight of 256.26 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-6,6,6-trifluoro-3-hydroxy-2-(2-methylpropyl)hexanoate is sourced from PubChem (CID 54474675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).