1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-ol

C9H13F3N2O2 — CID 63345000

IUPAC1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
SMILESCC(C)Cc1noc(CC(O)C(F)(F)F)n1
InChIInChI=1S/C9H13F3N2O2/c1-5(2)3-7-13-8(16-14-7)4-6(15)9(10,11)12/h5-6,15H,3-4H2,1-2H3
InChIKeyTTXKPPAGACQGRO-UHFFFAOYSA-N
MW238.21 g/mol
LogP1.73
Rot. Bonds4

About 1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-ol

1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-ol (PubChem CID 63345000) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
PubChem CID63345000
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
SMILESCC(C)Cc1noc(CC(O)C(F)(F)F)n1
InChIInChI=1S/C9H13F3N2O2/c1-5(2)3-7-13-8(16-14-7)4-6(15)9(10,11)12/h5-6,15H,3-4H2,1-2H3
InChIKeyTTXKPPAGACQGRO-UHFFFAOYSA-N
XLogP1.73
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-ol (CID 63345000) is 1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-ol is CC(C)Cc1noc(CC(O)C(F)(F)F)n1.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-ol?
The InChIKey is TTXKPPAGACQGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O2/c1-5(2)3-7-13-8(16-14-7)4-6(15)9(10,11)12/h5-6,15H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-ol?
1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-ol has a molecular weight of 238.21 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]propan-2-ol is sourced from PubChem (CID 63345000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).