(2S)-1,1,1-trifluoro-2-hydroxypropan-2-olate

C3H4F3O2- — CID 147875859

IUPAC(2S)-1,1,1-trifluoro-2-hydroxypropan-2-olate
SMILESC[C@]([O-])(O)C(F)(F)F
InChIInChI=1S/C3H4F3O2/c1-2(7,8)3(4,5)6/h7H,1H3/q-1/t2-/m1/s1
InChIKeyHZNANSAKARSESS-UWTATZPHSA-N
MW129.06 g/mol
LogP-0.38
Rot. Bonds

About (2S)-1,1,1-trifluoro-2-hydroxypropan-2-olate

(2S)-1,1,1-trifluoro-2-hydroxypropan-2-olate (PubChem CID 147875859) has the molecular formula C3H4F3O2- and a molecular weight of 129.06 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-hydroxypropan-2-olate.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-2-hydroxypropan-2-olate
PubChem CID147875859
Molecular FormulaC3H4F3O2-
Molecular Weight129.06 g/mol
Exact Mass129.02
IUPAC Name(2S)-1,1,1-trifluoro-2-hydroxypropan-2-olate
SMILESC[C@]([O-])(O)C(F)(F)F
InChIInChI=1S/C3H4F3O2/c1-2(7,8)3(4,5)6/h7H,1H3/q-1/t2-/m1/s1
InChIKeyHZNANSAKARSESS-UWTATZPHSA-N
XLogP-0.38
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.06
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-2-hydroxypropan-2-olate?
The IUPAC name of (2S)-1,1,1-trifluoro-2-hydroxypropan-2-olate (CID 147875859) is (2S)-1,1,1-trifluoro-2-hydroxypropan-2-olate.
What is the SMILES notation for (2S)-1,1,1-trifluoro-2-hydroxypropan-2-olate?
The canonical SMILES for (2S)-1,1,1-trifluoro-2-hydroxypropan-2-olate is C[C@]([O-])(O)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-2-hydroxypropan-2-olate?
The InChIKey is HZNANSAKARSESS-UWTATZPHSA-N. The full InChI is InChI=1S/C3H4F3O2/c1-2(7,8)3(4,5)6/h7H,1H3/q-1/t2-/m1/s1.
What are the key properties of (2S)-1,1,1-trifluoro-2-hydroxypropan-2-olate?
(2S)-1,1,1-trifluoro-2-hydroxypropan-2-olate has a molecular weight of 129.06 g/mol, XLogP of -0.38, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-2-hydroxypropan-2-olate is sourced from PubChem (CID 147875859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).