ethyl (2S,3R,5R)-6,6,6-trifluoro-2,3-dihydroxy-5-methylhexanoate

C9H15F3O4 — CID 135041186

IUPACethyl (2S,3R,5R)-6,6,6-trifluoro-2,3-dihydroxy-5-methylhexanoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)C[C@@H](C)C(F)(F)F
InChIInChI=1S/C9H15F3O4/c1-3-16-8(15)7(14)6(13)4-5(2)9(10,11)12/h5-7,13-14H,3-4H2,1-2H3/t5-,6-,7+/m1/s1
InChIKeyKTQGNGMRHWZOBJ-QYNIQEEDSA-N
MW244.21 g/mol
LogP0.86
Rot. Bonds5

About ethyl (2S,3R,5R)-6,6,6-trifluoro-2,3-dihydroxy-5-methylhexanoate

ethyl (2S,3R,5R)-6,6,6-trifluoro-2,3-dihydroxy-5-methylhexanoate (PubChem CID 135041186) has the molecular formula C9H15F3O4 and a molecular weight of 244.21 g/mol. Its IUPAC name is ethyl (2S,3R,5R)-6,6,6-trifluoro-2,3-dihydroxy-5-methylhexanoate.

Molecular Properties

Compound Nameethyl (2S,3R,5R)-6,6,6-trifluoro-2,3-dihydroxy-5-methylhexanoate
PubChem CID135041186
Molecular FormulaC9H15F3O4
Molecular Weight244.21 g/mol
Exact Mass244.09
IUPAC Nameethyl (2S,3R,5R)-6,6,6-trifluoro-2,3-dihydroxy-5-methylhexanoate
SMILESCCOC(=O)[C@@H](O)[C@H](O)C[C@@H](C)C(F)(F)F
InChIInChI=1S/C9H15F3O4/c1-3-16-8(15)7(14)6(13)4-5(2)9(10,11)12/h5-7,13-14H,3-4H2,1-2H3/t5-,6-,7+/m1/s1
InChIKeyKTQGNGMRHWZOBJ-QYNIQEEDSA-N
XLogP0.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R,5R)-6,6,6-trifluoro-2,3-dihydroxy-5-methylhexanoate?
The IUPAC name of ethyl (2S,3R,5R)-6,6,6-trifluoro-2,3-dihydroxy-5-methylhexanoate (CID 135041186) is ethyl (2S,3R,5R)-6,6,6-trifluoro-2,3-dihydroxy-5-methylhexanoate.
What is the SMILES notation for ethyl (2S,3R,5R)-6,6,6-trifluoro-2,3-dihydroxy-5-methylhexanoate?
The canonical SMILES for ethyl (2S,3R,5R)-6,6,6-trifluoro-2,3-dihydroxy-5-methylhexanoate is CCOC(=O)[C@@H](O)[C@H](O)C[C@@H](C)C(F)(F)F.
What is the InChIKey of ethyl (2S,3R,5R)-6,6,6-trifluoro-2,3-dihydroxy-5-methylhexanoate?
The InChIKey is KTQGNGMRHWZOBJ-QYNIQEEDSA-N. The full InChI is InChI=1S/C9H15F3O4/c1-3-16-8(15)7(14)6(13)4-5(2)9(10,11)12/h5-7,13-14H,3-4H2,1-2H3/t5-,6-,7+/m1/s1.
What are the key properties of ethyl (2S,3R,5R)-6,6,6-trifluoro-2,3-dihydroxy-5-methylhexanoate?
ethyl (2S,3R,5R)-6,6,6-trifluoro-2,3-dihydroxy-5-methylhexanoate has a molecular weight of 244.21 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R,5R)-6,6,6-trifluoro-2,3-dihydroxy-5-methylhexanoate is sourced from PubChem (CID 135041186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).