[1-[(3-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine

C13H19FN2O2S — CID 120777272

IUPAC[1-[(3-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(S(=O)(=O)Cc2cccc(F)c2)C1
InChIInChI=1S/C13H19FN2O2S/c1-13(9-15)5-6-16(10-13)19(17,18)8-11-3-2-4-12(14)7-11/h2-4,7H,5-6,8-10,15H2,1H3
InChIKeyKBHWHQJANFOIEZ-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.33
Rot. Bonds4

About [1-[(3-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine

[1-[(3-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine (PubChem CID 120777272) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is [1-[(3-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[(3-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine
PubChem CID120777272
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC Name[1-[(3-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine
SMILESCC1(CN)CCN(S(=O)(=O)Cc2cccc(F)c2)C1
InChIInChI=1S/C13H19FN2O2S/c1-13(9-15)5-6-16(10-13)19(17,18)8-11-3-2-4-12(14)7-11/h2-4,7H,5-6,8-10,15H2,1H3
InChIKeyKBHWHQJANFOIEZ-UHFFFAOYSA-N
XLogP1.33
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]sulfonylmethyl]benzoate
CID 120778026
[1-[(2-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777581
[1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777543
4-cyclopropylidene-1-[(3-fluorophenyl)methylsulfonyl]piperidine
CID 121187196
[1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]methanamine
CID 119971950
[3-methyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777216
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(3-fluorophenyl)-2-methylbutan-1-one
CID 120807119
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide;hydrochloride
CID 120805630
[1-(2,6-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777089
1-[(3-fluorophenyl)methylsulfonyl]-3-methylpiperazine
CID 119981962
[1-(3-bromo-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777929

Frequently Asked Questions

What is the IUPAC name of [1-[(3-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[(3-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine (CID 120777272) is [1-[(3-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[(3-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[(3-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine is CC1(CN)CCN(S(=O)(=O)Cc2cccc(F)c2)C1.
What is the InChIKey of [1-[(3-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine?
The InChIKey is KBHWHQJANFOIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c1-13(9-15)5-6-16(10-13)19(17,18)8-11-3-2-4-12(14)7-11/h2-4,7H,5-6,8-10,15H2,1H3.
What are the key properties of [1-[(3-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine?
[1-[(3-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine has a molecular weight of 286.37 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120777272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).