4-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine

C13H17F3N2O2S — CID 103576463

IUPAC4-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine
SMILESCc1c(C(F)(F)F)cccc1S(=O)(=O)N1CC(C)C(N)C1
InChIInChI=1S/C13H17F3N2O2S/c1-8-6-18(7-11(8)17)21(19,20)12-5-3-4-10(9(12)2)13(14,15)16/h3-5,8,11H,6-7,17H2,1-2H3
InChIKeyHWYDBRSZPGJCDP-UHFFFAOYSA-N
MW322.35 g/mol
LogP1.98
Rot. Bonds2

About 4-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine

4-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine (PubChem CID 103576463) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 4-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name4-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine
PubChem CID103576463
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC Name4-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine
SMILESCc1c(C(F)(F)F)cccc1S(=O)(=O)N1CC(C)C(N)C1
InChIInChI=1S/C13H17F3N2O2S/c1-8-6-18(7-11(8)17)21(19,20)12-5-3-4-10(9(12)2)13(14,15)16/h3-5,8,11H,6-7,17H2,1-2H3
InChIKeyHWYDBRSZPGJCDP-UHFFFAOYSA-N
XLogP1.98
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol
CID 107225150
(3S,4R)-4-phenyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine
CID 120767028
(3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104004
(3R,4S)-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3,4-diol
CID 79410488
1-(2,4-difluorophenyl)sulfonyl-4-methylpyrrolidin-3-amine;hydrochloride
CID 120585524
1-(5-chloro-2-methylphenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 103576451
1-(2,5-difluorophenyl)sulfonyl-4-methylpyrrolidin-3-amine;hydrochloride
CID 120585592
4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-3-amine
CID 103576385
4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol
CID 103896734
1-(2-chloro-5-fluorophenyl)sulfonyl-4-methylpyrrolidin-3-amine;hydrochloride
CID 120585521
1-(4-fluoro-2,6-dimethylphenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 107328373
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 103576311

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine?
The IUPAC name of 4-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine (CID 103576463) is 4-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine.
What is the SMILES notation for 4-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine?
The canonical SMILES for 4-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine is Cc1c(C(F)(F)F)cccc1S(=O)(=O)N1CC(C)C(N)C1.
What is the InChIKey of 4-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine?
The InChIKey is HWYDBRSZPGJCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c1-8-6-18(7-11(8)17)21(19,20)12-5-3-4-10(9(12)2)13(14,15)16/h3-5,8,11H,6-7,17H2,1-2H3.
What are the key properties of 4-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine?
4-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine has a molecular weight of 322.35 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-methyl-3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 103576463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).