1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one

C12H11F4NOS — CID 168671674

IUPAC1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H11F4NOS/c13-9-4-8(12(14,15)16)1-2-10(9)17-5-7(6-19)3-11(17)18/h1-2,4,7,19H,3,5-6H2
InChIKeyYATJHNSTRYGVHS-UHFFFAOYSA-N
MW293.29 g/mol
LogP3.13
Rot. Bonds2

About 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one

1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671674) has the molecular formula C12H11F4NOS and a molecular weight of 293.29 g/mol. Its IUPAC name is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671674
Molecular FormulaC12H11F4NOS
Molecular Weight293.29 g/mol
Exact Mass293.05
IUPAC Name1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H11F4NOS/c13-9-4-8(12(14,15)16)1-2-10(9)17-5-7(6-19)3-11(17)18/h1-2,4,7,19H,3,5-6H2
InChIKeyYATJHNSTRYGVHS-UHFFFAOYSA-N
XLogP3.13
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671293
1-(3-fluoro-4-pyridinyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671786
4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168505671
1-(5-chloro-2-sulfanylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671425
1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671264
1-(2-amino-3,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672056
1-(5-fluoro-2-iodophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671432
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 168505670
4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one
CID 168671314
1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671324
(4S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrrolidin-2-one
CID 87350951
2,3-difluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168672081

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671674) is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is YATJHNSTRYGVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NOS/c13-9-4-8(12(14,15)16)1-2-10(9)17-5-7(6-19)3-11(17)18/h1-2,4,7,19H,3,5-6H2.
What are the key properties of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 293.29 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).