1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one

C8H9F4NO — CID 167772125

IUPAC1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](F)C[C@@H]1C(F)(F)F
InChIInChI=1S/C8H9F4NO/c1-2-7(14)13-4-5(9)3-6(13)8(10,11)12/h2,5-6H,1,3-4H2/t5-,6+/m0/s1
InChIKeyLSWQKIMHVYZOAA-NTSWFWBYSA-N
MW211.16 g/mol
LogP1.67
Rot. Bonds1

About 1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 167772125) has the molecular formula C8H9F4NO and a molecular weight of 211.16 g/mol. Its IUPAC name is 1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID167772125
Molecular FormulaC8H9F4NO
Molecular Weight211.16 g/mol
Exact Mass211.06
IUPAC Name1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H](F)C[C@@H]1C(F)(F)F
InChIInChI=1S/C8H9F4NO/c1-2-7(14)13-4-5(9)3-6(13)8(10,11)12/h2,5-6H,1,3-4H2/t5-,6+/m0/s1
InChIKeyLSWQKIMHVYZOAA-NTSWFWBYSA-N
XLogP1.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.16
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 167772125) is 1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H](F)C[C@@H]1C(F)(F)F.
What is the InChIKey of 1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is LSWQKIMHVYZOAA-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H9F4NO/c1-2-7(14)13-4-5(9)3-6(13)8(10,11)12/h2,5-6H,1,3-4H2/t5-,6+/m0/s1.
What are the key properties of 1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 211.16 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-fluoro-2-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167772125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).