2,2,2-trifluoro-1-[(2S,3R)-3-pentyloxiran-2-yl]ethane-1,1-diol

C9H15F3O3 — CID 134999837

IUPAC2,2,2-trifluoro-1-[(2S,3R)-3-pentyloxiran-2-yl]ethane-1,1-diol
SMILESCCCCC[C@H]1O[C@@H]1C(O)(O)C(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-2-3-4-5-6-7(15-6)8(13,14)9(10,11)12/h6-7,13-14H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyPVBUBFUASWMGLM-RQJHMYQMSA-N
MW228.21 g/mol
LogP1.58
Rot. Bonds5

About 2,2,2-trifluoro-1-[(2S,3R)-3-pentyloxiran-2-yl]ethane-1,1-diol

2,2,2-trifluoro-1-[(2S,3R)-3-pentyloxiran-2-yl]ethane-1,1-diol (PubChem CID 134999837) has the molecular formula C9H15F3O3 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(2S,3R)-3-pentyloxiran-2-yl]ethane-1,1-diol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(2S,3R)-3-pentyloxiran-2-yl]ethane-1,1-diol
PubChem CID134999837
Molecular FormulaC9H15F3O3
Molecular Weight228.21 g/mol
Exact Mass228.10
IUPAC Name2,2,2-trifluoro-1-[(2S,3R)-3-pentyloxiran-2-yl]ethane-1,1-diol
SMILESCCCCC[C@H]1O[C@@H]1C(O)(O)C(F)(F)F
InChIInChI=1S/C9H15F3O3/c1-2-3-4-5-6-7(15-6)8(13,14)9(10,11)12/h6-7,13-14H,2-5H2,1H3/t6-,7+/m1/s1
InChIKeyPVBUBFUASWMGLM-RQJHMYQMSA-N
XLogP1.58
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(2S,3R)-3-pentyloxiran-2-yl]ethane-1,1-diol?
The IUPAC name of 2,2,2-trifluoro-1-[(2S,3R)-3-pentyloxiran-2-yl]ethane-1,1-diol (CID 134999837) is 2,2,2-trifluoro-1-[(2S,3R)-3-pentyloxiran-2-yl]ethane-1,1-diol.
What is the SMILES notation for 2,2,2-trifluoro-1-[(2S,3R)-3-pentyloxiran-2-yl]ethane-1,1-diol?
The canonical SMILES for 2,2,2-trifluoro-1-[(2S,3R)-3-pentyloxiran-2-yl]ethane-1,1-diol is CCCCC[C@H]1O[C@@H]1C(O)(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(2S,3R)-3-pentyloxiran-2-yl]ethane-1,1-diol?
The InChIKey is PVBUBFUASWMGLM-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H15F3O3/c1-2-3-4-5-6-7(15-6)8(13,14)9(10,11)12/h6-7,13-14H,2-5H2,1H3/t6-,7+/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[(2S,3R)-3-pentyloxiran-2-yl]ethane-1,1-diol?
2,2,2-trifluoro-1-[(2S,3R)-3-pentyloxiran-2-yl]ethane-1,1-diol has a molecular weight of 228.21 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(2S,3R)-3-pentyloxiran-2-yl]ethane-1,1-diol is sourced from PubChem (CID 134999837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).