[1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C13H10F4N2O3S — CID 168677180

IUPAC[1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H10F4N2O3S/c14-13(15,16)10-1-2-11(9(4-10)5-18)19-6-8(3-12(19)20)7-23(17,21)22/h1-2,4,8H,3,6-7H2
InChIKeyNMNBQVHFMJQFDY-UHFFFAOYSA-N
MW350.29 g/mol
LogP2.23
Rot. Bonds3

About [1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168677180) has the molecular formula C13H10F4N2O3S and a molecular weight of 350.29 g/mol. Its IUPAC name is [1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168677180
Molecular FormulaC13H10F4N2O3S
Molecular Weight350.29 g/mol
Exact Mass350.03
IUPAC Name[1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C13H10F4N2O3S/c14-13(15,16)10-1-2-11(9(4-10)5-18)19-6-8(3-12(19)20)7-23(17,21)22/h1-2,4,8H,3,6-7H2
InChIKeyNMNBQVHFMJQFDY-UHFFFAOYSA-N
XLogP2.23
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 168505670
[1-(2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677255
1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carbonitrile
CID 115911729
[1-(2-cyano-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682694
[1-(2-bromo-3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677282
[1-(4-chloro-2-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674147
[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676964
[1-(3-cyano-4-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676002
[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677197
[1-(2-cyano-4-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674167
[1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676037
[1-(2-cyano-3-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676196

Frequently Asked Questions

What is the IUPAC name of [1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168677180) is [1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is N#Cc1cc(C(F)(F)F)ccc1N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is NMNBQVHFMJQFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4N2O3S/c14-13(15,16)10-1-2-11(9(4-10)5-18)19-6-8(3-12(19)20)7-23(17,21)22/h1-2,4,8H,3,6-7H2.
What are the key properties of [1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 350.29 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168677180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).