1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride

C12H11F4NO3S — CID 168714471

IUPAC1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCc1c(N2CC(S(=O)(=O)F)CC2=O)cccc1C(F)(F)F
InChIInChI=1S/C12H11F4NO3S/c1-7-9(12(13,14)15)3-2-4-10(7)17-6-8(5-11(17)18)21(16,19)20/h2-4,8H,5-6H2,1H3
InChIKeyBXCNRGBBHWQCKL-UHFFFAOYSA-N
MW325.28 g/mol
LogP2.42
Rot. Bonds2

About 1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride

1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride (PubChem CID 168714471) has the molecular formula C12H11F4NO3S and a molecular weight of 325.28 g/mol. Its IUPAC name is 1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride.

Molecular Properties

Compound Name1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
PubChem CID168714471
Molecular FormulaC12H11F4NO3S
Molecular Weight325.28 g/mol
Exact Mass325.04
IUPAC Name1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
SMILESCc1c(N2CC(S(=O)(=O)F)CC2=O)cccc1C(F)(F)F
InChIInChI=1S/C12H11F4NO3S/c1-7-9(12(13,14)15)3-2-4-10(7)17-6-8(5-11(17)18)21(16,19)20/h2-4,8H,5-6H2,1H3
InChIKeyBXCNRGBBHWQCKL-UHFFFAOYSA-N
XLogP2.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-methyl-3-(trifluoromethyl)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168708962
1-(3-methoxy-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714278
[1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673398
1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712610
1-[3-chloro-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716062
1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711657
1-[3-fluoro-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715960
1-(5-bromonaphthalen-1-yl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715845
1-(2-bromo-3-chlorophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168716060
1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonamide
CID 168717604
1-[5-methyl-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonamide
CID 168717866
5-oxo-1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-sulfonyl fluoride
CID 168716040

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The IUPAC name of 1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride (CID 168714471) is 1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride.
What is the SMILES notation for 1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The canonical SMILES for 1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride is Cc1c(N2CC(S(=O)(=O)F)CC2=O)cccc1C(F)(F)F.
What is the InChIKey of 1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
The InChIKey is BXCNRGBBHWQCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO3S/c1-7-9(12(13,14)15)3-2-4-10(7)17-6-8(5-11(17)18)21(16,19)20/h2-4,8H,5-6H2,1H3.
What are the key properties of 1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride?
1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride has a molecular weight of 325.28 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride is sourced from PubChem (CID 168714471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).