[3-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine

C13H17F3N2O3S — CID 120777968

IUPAC[3-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(S(=O)(=O)c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C13H17F3N2O3S/c1-12(8-17)6-7-18(9-12)22(19,20)11-5-3-2-4-10(11)21-13(14,15)16/h2-5H,6-9,17H2,1H3
InChIKeyPQKRTHRUOUZYHP-UHFFFAOYSA-N
MW338.35 g/mol
LogP1.94
Rot. Bonds4

About [3-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine

[3-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine (PubChem CID 120777968) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is [3-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[3-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine
PubChem CID120777968
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name[3-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(S(=O)(=O)c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C13H17F3N2O3S/c1-12(8-17)6-7-18(9-12)22(19,20)11-5-3-2-4-10(11)21-13(14,15)16/h2-5H,6-9,17H2,1H3
InChIKeyPQKRTHRUOUZYHP-UHFFFAOYSA-N
XLogP1.94
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine
CID 120777370
[3-methyl-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777820
[1-(benzenesulfonyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777513
[1-(2,6-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777089
[1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777929
[1-(4-ethoxynaphthalen-1-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777569
[1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777543
5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
CID 120777245
[1-(2-bromo-3-chlorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777357
[1-(2,3-dichloro-4-methoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777876
[1-(4-chloronaphthalen-1-yl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777323
[1-(2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777963

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine?
The IUPAC name of [3-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine (CID 120777968) is [3-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [3-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [3-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine is CC1(CN)CCN(S(=O)(=O)c2ccccc2OC(F)(F)F)C1.
What is the InChIKey of [3-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine?
The InChIKey is PQKRTHRUOUZYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c1-12(8-17)6-7-18(9-12)22(19,20)11-5-3-2-4-10(11)21-13(14,15)16/h2-5H,6-9,17H2,1H3.
What are the key properties of [3-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine?
[3-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine has a molecular weight of 338.35 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-[2-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120777968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).