[1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

C12H12F4N2O3S — CID 168676037

IUPAC[1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCc1nc(C(F)(F)F)ccc1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H12F4N2O3S/c1-7-9(2-3-10(17-7)12(13,14)15)18-5-8(4-11(18)19)6-22(16,20)21/h2-3,8H,4-6H2,1H3
InChIKeyWRUXEZBUXDEKOZ-UHFFFAOYSA-N
MW340.30 g/mol
LogP2.06
Rot. Bonds3

About [1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride

[1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (PubChem CID 168676037) has the molecular formula C12H12F4N2O3S and a molecular weight of 340.30 g/mol. Its IUPAC name is [1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.

Molecular Properties

Compound Name[1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
PubChem CID168676037
Molecular FormulaC12H12F4N2O3S
Molecular Weight340.30 g/mol
Exact Mass340.05
IUPAC Name[1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
SMILESCc1nc(C(F)(F)F)ccc1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H12F4N2O3S/c1-7-9(2-3-10(17-7)12(13,14)15)18-5-8(4-11(18)19)6-22(16,20)21/h2-3,8H,4-6H2,1H3
InChIKeyWRUXEZBUXDEKOZ-UHFFFAOYSA-N
XLogP2.06
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(6-methoxy-2-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676052
4-(azidomethyl)-1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-one
CID 168656790
methyl 1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidine-3-carboxylate
CID 168693771
[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676964
[1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675726
[5-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677509
[1-(2-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675118
[1-(6-chloro-2-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681533
[1-(2,3-dimethylquinoxalin-6-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675834
[1-(6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676206
[1-[2-cyano-4-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677180
[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677197

Frequently Asked Questions

What is the IUPAC name of [1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The IUPAC name of [1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride (CID 168676037) is [1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride.
What is the SMILES notation for [1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The canonical SMILES for [1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is Cc1nc(C(F)(F)F)ccc1N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of [1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
The InChIKey is WRUXEZBUXDEKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O3S/c1-7-9(2-3-10(17-7)12(13,14)15)18-5-8(4-11(18)19)6-22(16,20)21/h2-3,8H,4-6H2,1H3.
What are the key properties of [1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride?
[1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride has a molecular weight of 340.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride is sourced from PubChem (CID 168676037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).