ethyl (5S)-6,6,6-trifluoro-5-(hydroxymethyl)hexanoate

C9H15F3O3 — CID 135005551

IUPACethyl (5S)-6,6,6-trifluoro-5-(hydroxymethyl)hexanoate
SMILESCCOC(=O)CCC[C@@H](CO)C(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-2-15-8(14)5-3-4-7(6-13)9(10,11)12/h7,13H,2-6H2,1H3/t7-/m0/s1
InChIKeyKBJLGCWAEAPMPM-ZETCQYMHSA-N
MW228.21 g/mol
LogP1.89
Rot. Bonds6

About ethyl (5S)-6,6,6-trifluoro-5-(hydroxymethyl)hexanoate

ethyl (5S)-6,6,6-trifluoro-5-(hydroxymethyl)hexanoate (PubChem CID 135005551) has the molecular formula C9H15F3O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is ethyl (5S)-6,6,6-trifluoro-5-(hydroxymethyl)hexanoate.

Molecular Properties

Compound Nameethyl (5S)-6,6,6-trifluoro-5-(hydroxymethyl)hexanoate
PubChem CID135005551
Molecular FormulaC9H15F3O3
Molecular Weight228.21 g/mol
Exact Mass228.10
IUPAC Nameethyl (5S)-6,6,6-trifluoro-5-(hydroxymethyl)hexanoate
SMILESCCOC(=O)CCC[C@@H](CO)C(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-2-15-8(14)5-3-4-7(6-13)9(10,11)12/h7,13H,2-6H2,1H3/t7-/m0/s1
InChIKeyKBJLGCWAEAPMPM-ZETCQYMHSA-N
XLogP1.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-6,6,6-trifluoro-5-(hydroxymethyl)hexanoate?
The IUPAC name of ethyl (5S)-6,6,6-trifluoro-5-(hydroxymethyl)hexanoate (CID 135005551) is ethyl (5S)-6,6,6-trifluoro-5-(hydroxymethyl)hexanoate.
What is the SMILES notation for ethyl (5S)-6,6,6-trifluoro-5-(hydroxymethyl)hexanoate?
The canonical SMILES for ethyl (5S)-6,6,6-trifluoro-5-(hydroxymethyl)hexanoate is CCOC(=O)CCC[C@@H](CO)C(F)(F)F.
What is the InChIKey of ethyl (5S)-6,6,6-trifluoro-5-(hydroxymethyl)hexanoate?
The InChIKey is KBJLGCWAEAPMPM-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15F3O3/c1-2-15-8(14)5-3-4-7(6-13)9(10,11)12/h7,13H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of ethyl (5S)-6,6,6-trifluoro-5-(hydroxymethyl)hexanoate?
ethyl (5S)-6,6,6-trifluoro-5-(hydroxymethyl)hexanoate has a molecular weight of 228.21 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-6,6,6-trifluoro-5-(hydroxymethyl)hexanoate is sourced from PubChem (CID 135005551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).