1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride

C13H17ClF4N2O2S — CID 119977697

IUPAC1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2ccc(F)cc2C(F)(F)F)C1.Cl
InChIInChI=1S/C13H16F4N2O2S.ClH/c1-18-7-9-4-5-19(8-9)22(20,21)12-3-2-10(14)6-11(12)13(15,16)17;/h2-3,6,9,18H,4-5,7-8H2,1H3;1H
InChIKeyVPMSJGSVFQRDJX-UHFFFAOYSA-N
MW376.80 g/mol
LogP2.50
Rot. Bonds4

About 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride

1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 119977697) has the molecular formula C13H17ClF4N2O2S and a molecular weight of 376.80 g/mol. Its IUPAC name is 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID119977697
Molecular FormulaC13H17ClF4N2O2S
Molecular Weight376.80 g/mol
Exact Mass376.06
IUPAC Name1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCC1CCN(S(=O)(=O)c2ccc(F)cc2C(F)(F)F)C1.Cl
InChIInChI=1S/C13H16F4N2O2S.ClH/c1-18-7-9-4-5-19(8-9)22(20,21)12-3-2-10(14)6-11(12)13(15,16)17;/h2-3,6,9,18H,4-5,7-8H2,1H3;1H
InChIKeyVPMSJGSVFQRDJX-UHFFFAOYSA-N
XLogP2.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977686
(3R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-amine
CID 119962610
1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonyl-N-methylpiperidin-4-amine
CID 119980033
1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine
CID 119959137
1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 63248386
1-[1-[2-chloro-5-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977513
1-[1-(5-fluoro-2-methylphenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119978245
1-[1-(2-fluoro-3-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120709661
1-[1-(4-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961191
1-[1-(4-chloro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine
CID 63263879
1-[1-(2-chloro-4-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119977593
N-methyl-1-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanamine
CID 120709622

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride (CID 119977697) is 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride is CNCC1CCN(S(=O)(=O)c2ccc(F)cc2C(F)(F)F)C1.Cl.
What is the InChIKey of 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is VPMSJGSVFQRDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4N2O2S.ClH/c1-18-7-9-4-5-19(8-9)22(20,21)12-3-2-10(14)6-11(12)13(15,16)17;/h2-3,6,9,18H,4-5,7-8H2,1H3;1H.
What are the key properties of 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride?
1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 376.80 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 119977697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).