(2S,4S)-5,5,5-trifluoro-2-propylpentane-1,4-diol

C8H15F3O2 — CID 89307284

IUPAC(2S,4S)-5,5,5-trifluoro-2-propylpentane-1,4-diol
SMILESCCC[C@H](CO)C[C@H](O)C(F)(F)F
InChIInChI=1S/C8H15F3O2/c1-2-3-6(5-12)4-7(13)8(9,10)11/h6-7,12-13H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyQWAQQGZLDBMZRE-BQBZGAKWSA-N
MW200.20 g/mol
LogP1.71
Rot. Bonds5

About (2S,4S)-5,5,5-trifluoro-2-propylpentane-1,4-diol

(2S,4S)-5,5,5-trifluoro-2-propylpentane-1,4-diol (PubChem CID 89307284) has the molecular formula C8H15F3O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is (2S,4S)-5,5,5-trifluoro-2-propylpentane-1,4-diol.

Molecular Properties

Compound Name(2S,4S)-5,5,5-trifluoro-2-propylpentane-1,4-diol
PubChem CID89307284
Molecular FormulaC8H15F3O2
Molecular Weight200.20 g/mol
Exact Mass200.10
IUPAC Name(2S,4S)-5,5,5-trifluoro-2-propylpentane-1,4-diol
SMILESCCC[C@H](CO)C[C@H](O)C(F)(F)F
InChIInChI=1S/C8H15F3O2/c1-2-3-6(5-12)4-7(13)8(9,10)11/h6-7,12-13H,2-5H2,1H3/t6-,7-/m0/s1
InChIKeyQWAQQGZLDBMZRE-BQBZGAKWSA-N
XLogP1.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5,5,5-trifluoro-2-propylpentane-1,4-diol?
The IUPAC name of (2S,4S)-5,5,5-trifluoro-2-propylpentane-1,4-diol (CID 89307284) is (2S,4S)-5,5,5-trifluoro-2-propylpentane-1,4-diol.
What is the SMILES notation for (2S,4S)-5,5,5-trifluoro-2-propylpentane-1,4-diol?
The canonical SMILES for (2S,4S)-5,5,5-trifluoro-2-propylpentane-1,4-diol is CCC[C@H](CO)C[C@H](O)C(F)(F)F.
What is the InChIKey of (2S,4S)-5,5,5-trifluoro-2-propylpentane-1,4-diol?
The InChIKey is QWAQQGZLDBMZRE-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H15F3O2/c1-2-3-6(5-12)4-7(13)8(9,10)11/h6-7,12-13H,2-5H2,1H3/t6-,7-/m0/s1.
What are the key properties of (2S,4S)-5,5,5-trifluoro-2-propylpentane-1,4-diol?
(2S,4S)-5,5,5-trifluoro-2-propylpentane-1,4-diol has a molecular weight of 200.20 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-5,5,5-trifluoro-2-propylpentane-1,4-diol is sourced from PubChem (CID 89307284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).