4,4,4-trifluoro-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one

C10H16F3NO2 — CID 72933593

IUPAC4,4,4-trifluoro-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one
SMILESC[C@@H]1CN(C(=O)CCC(F)(F)F)C[C@]1(C)O
InChIInChI=1S/C10H16F3NO2/c1-7-5-14(6-9(7,2)16)8(15)3-4-10(11,12)13/h7,16H,3-6H2,1-2H3/t7-,9+/m1/s1
InChIKeyHPMJABXUPVVYDX-APPZFPTMSA-N
MW239.24 g/mol
LogP1.56
Rot. Bonds2

About 4,4,4-trifluoro-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one (PubChem CID 72933593) has the molecular formula C10H16F3NO2 and a molecular weight of 239.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one
PubChem CID72933593
Molecular FormulaC10H16F3NO2
Molecular Weight239.24 g/mol
Exact Mass239.11
IUPAC Name4,4,4-trifluoro-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one
SMILESC[C@@H]1CN(C(=O)CCC(F)(F)F)C[C@]1(C)O
InChIInChI=1S/C10H16F3NO2/c1-7-5-14(6-9(7,2)16)8(15)3-4-10(11,12)13/h7,16H,3-6H2,1-2H3/t7-,9+/m1/s1
InChIKeyHPMJABXUPVVYDX-APPZFPTMSA-N
XLogP1.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one (CID 72933593) is 4,4,4-trifluoro-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one is C[C@@H]1CN(C(=O)CCC(F)(F)F)C[C@]1(C)O.
What is the InChIKey of 4,4,4-trifluoro-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one?
The InChIKey is HPMJABXUPVVYDX-APPZFPTMSA-N. The full InChI is InChI=1S/C10H16F3NO2/c1-7-5-14(6-9(7,2)16)8(15)3-4-10(11,12)13/h7,16H,3-6H2,1-2H3/t7-,9+/m1/s1.
What are the key properties of 4,4,4-trifluoro-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one has a molecular weight of 239.24 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 72933593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).