(3S)-3-[4-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-methylpyrrolidin-2-one

C13H14F4N2O2 — CID 96568047

IUPAC(3S)-3-[4-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](Nc2ccc(F)cc2OCC(F)(F)F)C1=O
InChIInChI=1S/C13H14F4N2O2/c1-19-5-4-10(12(19)20)18-9-3-2-8(14)6-11(9)21-7-13(15,16)17/h2-3,6,10,18H,4-5,7H2,1H3/t10-/m0/s1
InChIKeyNWYHSEXHXTZGFK-JTQLQIEISA-N
MW306.26 g/mol
LogP2.41
Rot. Bonds4

About (3S)-3-[4-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-methylpyrrolidin-2-one

(3S)-3-[4-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-methylpyrrolidin-2-one (PubChem CID 96568047) has the molecular formula C13H14F4N2O2 and a molecular weight of 306.26 g/mol. Its IUPAC name is (3S)-3-[4-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[4-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-methylpyrrolidin-2-one
PubChem CID96568047
Molecular FormulaC13H14F4N2O2
Molecular Weight306.26 g/mol
Exact Mass306.10
IUPAC Name(3S)-3-[4-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](Nc2ccc(F)cc2OCC(F)(F)F)C1=O
InChIInChI=1S/C13H14F4N2O2/c1-19-5-4-10(12(19)20)18-9-3-2-8(14)6-11(9)21-7-13(15,16)17/h2-3,6,10,18H,4-5,7H2,1H3/t10-/m0/s1
InChIKeyNWYHSEXHXTZGFK-JTQLQIEISA-N
XLogP2.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-methylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[4-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-methylpyrrolidin-2-one (CID 96568047) is (3S)-3-[4-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[4-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[4-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-methylpyrrolidin-2-one is CN1CC[C@H](Nc2ccc(F)cc2OCC(F)(F)F)C1=O.
What is the InChIKey of (3S)-3-[4-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-methylpyrrolidin-2-one?
The InChIKey is NWYHSEXHXTZGFK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14F4N2O2/c1-19-5-4-10(12(19)20)18-9-3-2-8(14)6-11(9)21-7-13(15,16)17/h2-3,6,10,18H,4-5,7H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-[4-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-methylpyrrolidin-2-one?
(3S)-3-[4-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-methylpyrrolidin-2-one has a molecular weight of 306.26 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 96568047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).