3,3,3-trifluoro-1-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one

C9H13F4NO2 — CID 139364759

IUPAC3,3,3-trifluoro-1-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@H]1CN(C(=O)C(C)(O)C(F)(F)F)C[C@@H]1F
InChIInChI=1S/C9H13F4NO2/c1-5-3-14(4-6(5)10)7(15)8(2,16)9(11,12)13/h5-6,16H,3-4H2,1-2H3/t5-,6+,8?/m1/s1
InChIKeyHEUUNZOTEXRWFL-RSHNMJPRSA-N
MW243.20 g/mol
LogP1.12
Rot. Bonds1

About 3,3,3-trifluoro-1-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one

3,3,3-trifluoro-1-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 139364759) has the molecular formula C9H13F4NO2 and a molecular weight of 243.20 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID139364759
Molecular FormulaC9H13F4NO2
Molecular Weight243.20 g/mol
Exact Mass243.09
IUPAC Name3,3,3-trifluoro-1-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESC[C@@H]1CN(C(=O)C(C)(O)C(F)(F)F)C[C@@H]1F
InChIInChI=1S/C9H13F4NO2/c1-5-3-14(4-6(5)10)7(15)8(2,16)9(11,12)13/h5-6,16H,3-4H2,1-2H3/t5-,6+,8?/m1/s1
InChIKeyHEUUNZOTEXRWFL-RSHNMJPRSA-N
XLogP1.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.20
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 139364759) is 3,3,3-trifluoro-1-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one is C[C@@H]1CN(C(=O)C(C)(O)C(F)(F)F)C[C@@H]1F.
What is the InChIKey of 3,3,3-trifluoro-1-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is HEUUNZOTEXRWFL-RSHNMJPRSA-N. The full InChI is InChI=1S/C9H13F4NO2/c1-5-3-14(4-6(5)10)7(15)8(2,16)9(11,12)13/h5-6,16H,3-4H2,1-2H3/t5-,6+,8?/m1/s1.
What are the key properties of 3,3,3-trifluoro-1-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
3,3,3-trifluoro-1-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 243.20 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[(3R,4R)-3-fluoro-4-methylpyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 139364759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).