3,3,3-trifluoro-1-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one

C7H9F4NO — CID 175876213

IUPAC3,3,3-trifluoro-1-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CC[C@H](F)C1
InChIInChI=1S/C7H9F4NO/c8-5-1-2-12(4-5)6(13)3-7(9,10)11/h5H,1-4H2/t5-/m0/s1
InChIKeySESAERILRWNZPE-YFKPBYRVSA-N
MW199.15 g/mol
LogP1.51
Rot. Bonds1

About 3,3,3-trifluoro-1-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one (PubChem CID 175876213) has the molecular formula C7H9F4NO and a molecular weight of 199.15 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one
PubChem CID175876213
Molecular FormulaC7H9F4NO
Molecular Weight199.15 g/mol
Exact Mass199.06
IUPAC Name3,3,3-trifluoro-1-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one
SMILESO=C(CC(F)(F)F)N1CC[C@H](F)C1
InChIInChI=1S/C7H9F4NO/c8-5-1-2-12(4-5)6(13)3-7(9,10)11/h5H,1-4H2/t5-/m0/s1
InChIKeySESAERILRWNZPE-YFKPBYRVSA-N
XLogP1.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.15
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one (CID 175876213) is 3,3,3-trifluoro-1-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one is O=C(CC(F)(F)F)N1CC[C@H](F)C1.
What is the InChIKey of 3,3,3-trifluoro-1-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one?
The InChIKey is SESAERILRWNZPE-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H9F4NO/c8-5-1-2-12(4-5)6(13)3-7(9,10)11/h5H,1-4H2/t5-/m0/s1.
What are the key properties of 3,3,3-trifluoro-1-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one has a molecular weight of 199.15 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[(3S)-3-fluoropyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 175876213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).