1-[1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-yl]-N-methylmethanamine

C13H18F2N2O2S — CID 63267403

IUPAC1-[1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(c2ccc(S(=O)(=O)C(F)F)cc2)C1
InChIInChI=1S/C13H18F2N2O2S/c1-16-8-10-6-7-17(9-10)11-2-4-12(5-3-11)20(18,19)13(14)15/h2-5,10,13,16H,6-9H2,1H3
InChIKeyHEBQSGYBHBJNPH-UHFFFAOYSA-N
MW304.36 g/mol
LogP1.73
Rot. Bonds5

About 1-[1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-yl]-N-methylmethanamine

1-[1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-yl]-N-methylmethanamine (PubChem CID 63267403) has the molecular formula C13H18F2N2O2S and a molecular weight of 304.36 g/mol. Its IUPAC name is 1-[1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-yl]-N-methylmethanamine
PubChem CID63267403
Molecular FormulaC13H18F2N2O2S
Molecular Weight304.36 g/mol
Exact Mass304.11
IUPAC Name1-[1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-yl]-N-methylmethanamine
SMILESCNCC1CCN(c2ccc(S(=O)(=O)C(F)F)cc2)C1
InChIInChI=1S/C13H18F2N2O2S/c1-16-8-10-6-7-17(9-10)11-2-4-12(5-3-11)20(18,19)13(14)15/h2-5,10,13,16H,6-9H2,1H3
InChIKeyHEBQSGYBHBJNPH-UHFFFAOYSA-N
XLogP1.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-4-yl]methanol
CID 47054198
N-methyl-1-[(3R)-1-phenylpyrrolidin-3-yl]methanamine
CID 42258344
1-[1-(4-ethylsulfonylphenyl)piperidin-4-yl]-N-methylmethanamine
CID 62591940
N-methyl-4-[4-(methylaminomethyl)piperidin-1-yl]benzenesulfonamide
CID 63249525
1-[4-(difluoromethylsulfonyl)phenyl]-N-propylpiperidine-3-carboxamide
CID 49431230
1-[4-(difluoromethylsulfonyl)phenyl]-3-ethoxypiperidine
CID 133274305
1-[1-[4-(difluoromethylsulfonyl)phenyl]piperidin-3-yl]ethanamine
CID 63852993
4-fluoro-N-[[1-(4-methylphenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640404
N-methyl-1-(1-naphthalen-2-ylpyrrolidin-3-yl)methanamine
CID 62513770
1-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63736160
4-ethyl-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 110640709
6-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridine-3-sulfonamide
CID 63267802

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-yl]-N-methylmethanamine (CID 63267403) is 1-[1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-yl]-N-methylmethanamine is CNCC1CCN(c2ccc(S(=O)(=O)C(F)F)cc2)C1.
What is the InChIKey of 1-[1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-yl]-N-methylmethanamine?
The InChIKey is HEBQSGYBHBJNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2S/c1-16-8-10-6-7-17(9-10)11-2-4-12(5-3-11)20(18,19)13(14)15/h2-5,10,13,16H,6-9H2,1H3.
What are the key properties of 1-[1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-yl]-N-methylmethanamine?
1-[1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-yl]-N-methylmethanamine has a molecular weight of 304.36 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(difluoromethylsulfonyl)phenyl]pyrrolidin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 63267403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).