[5-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

C13H18ClF3N2O3S — CID 120582165

IUPAC[5-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1CC(CN)CN1S(=O)(=O)c1cccc(OC(F)(F)F)c1.Cl
InChIInChI=1S/C13H17F3N2O3S.ClH/c1-9-5-10(7-17)8-18(9)22(19,20)12-4-2-3-11(6-12)21-13(14,15)16;/h2-4,6,9-10H,5,7-8,17H2,1H3;1H
InChIKeyDVHCYFSURDBUIL-UHFFFAOYSA-N
MW374.81 g/mol
LogP2.36
Rot. Bonds4

About [5-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride

[5-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120582165) has the molecular formula C13H18ClF3N2O3S and a molecular weight of 374.81 g/mol. Its IUPAC name is [5-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[5-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120582165
Molecular FormulaC13H18ClF3N2O3S
Molecular Weight374.81 g/mol
Exact Mass374.07
IUPAC Name[5-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1CC(CN)CN1S(=O)(=O)c1cccc(OC(F)(F)F)c1.Cl
InChIInChI=1S/C13H17F3N2O3S.ClH/c1-9-5-10(7-17)8-18(9)22(19,20)12-4-2-3-11(6-12)21-13(14,15)16;/h2-4,6,9-10H,5,7-8,17H2,1H3;1H
InChIKeyDVHCYFSURDBUIL-UHFFFAOYSA-N
XLogP2.36
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.81
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonylbenzenesulfonamide;hydrochloride
CID 120582098
[5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582258
[5-methyl-1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582130
[5-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582058
[1-(4-bromophenyl)sulfonyl-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582271
3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride
CID 119982212
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-5-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582195
(3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 104976476
N-methyl-1-[(3S)-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine
CID 124686558
5-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]sulfonyl-2-methylbenzamide;hydrochloride
CID 120582136
[5-methyl-1-(2-methylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120582154
N-(cyclopropylmethyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119987824

Frequently Asked Questions

What is the IUPAC name of [5-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [5-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120582165) is [5-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [5-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [5-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is CC1CC(CN)CN1S(=O)(=O)c1cccc(OC(F)(F)F)c1.Cl.
What is the InChIKey of [5-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is DVHCYFSURDBUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3S.ClH/c1-9-5-10(7-17)8-18(9)22(19,20)12-4-2-3-11(6-12)21-13(14,15)16;/h2-4,6,9-10H,5,7-8,17H2,1H3;1H.
What are the key properties of [5-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride?
[5-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 374.81 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120582165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).