1,1,1-trifluoro-3-methoxy-2-methylpropan-2-ol

C5H9F3O2 — CID 20776568

IUPAC1,1,1-trifluoro-3-methoxy-2-methylpropan-2-ol
SMILESCOCC(C)(O)C(F)(F)F
InChIInChI=1S/C5H9F3O2/c1-4(9,3-10-2)5(6,7)8/h9H,3H2,1-2H3
InChIKeyNGQTWZJGHHRILI-UHFFFAOYSA-N
MW158.12 g/mol
LogP0.95
Rot. Bonds2

About 1,1,1-trifluoro-3-methoxy-2-methylpropan-2-ol

1,1,1-trifluoro-3-methoxy-2-methylpropan-2-ol (PubChem CID 20776568) has the molecular formula C5H9F3O2 and a molecular weight of 158.12 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-methoxy-2-methylpropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-methoxy-2-methylpropan-2-ol
PubChem CID20776568
Molecular FormulaC5H9F3O2
Molecular Weight158.12 g/mol
Exact Mass158.06
IUPAC Name1,1,1-trifluoro-3-methoxy-2-methylpropan-2-ol
SMILESCOCC(C)(O)C(F)(F)F
InChIInChI=1S/C5H9F3O2/c1-4(9,3-10-2)5(6,7)8/h9H,3H2,1-2H3
InChIKeyNGQTWZJGHHRILI-UHFFFAOYSA-N
XLogP0.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.12
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-methoxy-2-methylpropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-methoxy-2-methylpropan-2-ol (CID 20776568) is 1,1,1-trifluoro-3-methoxy-2-methylpropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-methoxy-2-methylpropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-methoxy-2-methylpropan-2-ol is COCC(C)(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-methoxy-2-methylpropan-2-ol?
The InChIKey is NGQTWZJGHHRILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O2/c1-4(9,3-10-2)5(6,7)8/h9H,3H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-methoxy-2-methylpropan-2-ol?
1,1,1-trifluoro-3-methoxy-2-methylpropan-2-ol has a molecular weight of 158.12 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-methoxy-2-methylpropan-2-ol is sourced from PubChem (CID 20776568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).