[1-[1-(2,5-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C13H14F3NO3S — CID 168674739

IUPAC[1-[1-(2,5-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC(c1cc(F)ccc1F)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H14F3NO3S/c1-8(11-5-10(14)2-3-12(11)15)17-6-9(4-13(17)18)7-21(16,19)20/h2-3,5,8-9H,4,6-7H2,1H3
InChIKeyDOWHNSWPDCZFRF-UHFFFAOYSA-N
MW321.32 g/mol
LogP2.17
Rot. Bonds4

About [1-[1-(2,5-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[1-(2,5-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168674739) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is [1-[1-(2,5-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[1-(2,5-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168674739
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name[1-[1-(2,5-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCC(c1cc(F)ccc1F)N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H14F3NO3S/c1-8(11-5-10(14)2-3-12(11)15)17-6-9(4-13(17)18)7-21(16,19)20/h2-3,5,8-9H,4,6-7H2,1H3
InChIKeyDOWHNSWPDCZFRF-UHFFFAOYSA-N
XLogP2.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-oxo-1-propan-2-ylpyrrolidin-3-yl)methanesulfonyl fluoride
CID 168675162
4-(chloromethyl)-1-[1-(2,4-difluorophenyl)ethyl]pyrrolidin-2-one
CID 168506566
(2S)-3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168675004
3-(4-fluorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674933
(1-butan-2-yl-5-oxopyrrolidin-3-yl)methanesulfonyl fluoride
CID 168674784
S-[[1-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168665911
1-[1-(3,4-difluorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669233
[1-(2-amino-5-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677212
[1-[(5-fluoro-2-methylphenyl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675930
3-(4-chlorophenyl)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]propanoic acid
CID 168674932
[1-[1-(2-ethoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672548
[1-[1-(4-ethylphenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672553

Frequently Asked Questions

What is the IUPAC name of [1-[1-(2,5-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[1-(2,5-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168674739) is [1-[1-(2,5-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[1-(2,5-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[1-(2,5-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is CC(c1cc(F)ccc1F)N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [1-[1-(2,5-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is DOWHNSWPDCZFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c1-8(11-5-10(14)2-3-12(11)15)17-6-9(4-13(17)18)7-21(16,19)20/h2-3,5,8-9H,4,6-7H2,1H3.
What are the key properties of [1-[1-(2,5-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[1-(2,5-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 321.32 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2,5-difluorophenyl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168674739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).