[1-[(2-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

C13H20ClFN2O2S — CID 120777581

IUPAC[1-[(2-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(S(=O)(=O)Cc2ccccc2F)C1.Cl
InChIInChI=1S/C13H19FN2O2S.ClH/c1-13(9-15)6-7-16(10-13)19(17,18)8-11-4-2-3-5-12(11)14;/h2-5H,6-10,15H2,1H3;1H
InChIKeyGCBLSLAYSNQVBT-UHFFFAOYSA-N
MW322.83 g/mol
LogP1.75
Rot. Bonds4

About [1-[(2-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

[1-[(2-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120777581) has the molecular formula C13H20ClFN2O2S and a molecular weight of 322.83 g/mol. Its IUPAC name is [1-[(2-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[(2-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120777581
Molecular FormulaC13H20ClFN2O2S
Molecular Weight322.83 g/mol
Exact Mass322.09
IUPAC Name[1-[(2-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(S(=O)(=O)Cc2ccccc2F)C1.Cl
InChIInChI=1S/C13H19FN2O2S.ClH/c1-13(9-15)6-7-16(10-13)19(17,18)8-11-4-2-3-5-12(11)14;/h2-5H,6-10,15H2,1H3;1H
InChIKeyGCBLSLAYSNQVBT-UHFFFAOYSA-N
XLogP1.75
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(3-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120777272
[1-(benzenesulfonyl)-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777513
(3-methyl-1-propylsulfonylpyrrolidin-3-yl)methanamine;hydrochloride
CID 120778075
[1-(3,4-difluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine
CID 120777526
[1-(4-fluoro-2-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777543
[1-(3-fluoro-4-methylphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777837
[1-(4-chloro-2-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777955
[2-[(4,4-dimethylpiperidin-1-yl)sulfonylmethyl]phenyl]methanamine
CID 62937783
[3-methyl-1-(2-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 120777820
[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-bromo-3-fluorophenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777755

Frequently Asked Questions

What is the IUPAC name of [1-[(2-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-[(2-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120777581) is [1-[(2-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[(2-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[(2-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is CC1(CN)CCN(S(=O)(=O)Cc2ccccc2F)C1.Cl.
What is the InChIKey of [1-[(2-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is GCBLSLAYSNQVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S.ClH/c1-13(9-15)6-7-16(10-13)19(17,18)8-11-4-2-3-5-12(11)14;/h2-5H,6-10,15H2,1H3;1H.
What are the key properties of [1-[(2-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-[(2-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 322.83 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-fluorophenyl)methylsulfonyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120777581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).