1-[(2-methylpropan-2-yl)oxy]-2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyethanol

C10H17F3O3 — CID 162562514

IUPAC1-[(2-methylpropan-2-yl)oxy]-2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyethanol
SMILESC=C[C@H](OCC(O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H17F3O3/c1-5-7(10(11,12)13)15-6-8(14)16-9(2,3)4/h5,7-8,14H,1,6H2,2-4H3/t7-,8?/m0/s1
InChIKeyAHNJQJIXQANFSN-JAMMHHFISA-N
MW242.24 g/mol
LogP2.25
Rot. Bonds5

About 1-[(2-methylpropan-2-yl)oxy]-2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyethanol

1-[(2-methylpropan-2-yl)oxy]-2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyethanol (PubChem CID 162562514) has the molecular formula C10H17F3O3 and a molecular weight of 242.24 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxy]-2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyethanol.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxy]-2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyethanol
PubChem CID162562514
Molecular FormulaC10H17F3O3
Molecular Weight242.24 g/mol
Exact Mass242.11
IUPAC Name1-[(2-methylpropan-2-yl)oxy]-2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyethanol
SMILESC=C[C@H](OCC(O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H17F3O3/c1-5-7(10(11,12)13)15-6-8(14)16-9(2,3)4/h5,7-8,14H,1,6H2,2-4H3/t7-,8?/m0/s1
InChIKeyAHNJQJIXQANFSN-JAMMHHFISA-N
XLogP2.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyethanol?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxy]-2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyethanol (CID 162562514) is 1-[(2-methylpropan-2-yl)oxy]-2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyethanol.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxy]-2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyethanol?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxy]-2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyethanol is C=C[C@H](OCC(O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxy]-2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyethanol?
The InChIKey is AHNJQJIXQANFSN-JAMMHHFISA-N. The full InChI is InChI=1S/C10H17F3O3/c1-5-7(10(11,12)13)15-6-8(14)16-9(2,3)4/h5,7-8,14H,1,6H2,2-4H3/t7-,8?/m0/s1.
What are the key properties of 1-[(2-methylpropan-2-yl)oxy]-2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyethanol?
1-[(2-methylpropan-2-yl)oxy]-2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyethanol has a molecular weight of 242.24 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxy]-2-[(2S)-1,1,1-trifluorobut-3-en-2-yl]oxyethanol is sourced from PubChem (CID 162562514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).