3-[1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-2-yl]propan-1-amine

C14H20F2N2O2S — CID 63760645

IUPAC3-[1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-2-yl]propan-1-amine
SMILESNCCCC1CCCN1c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C14H20F2N2O2S/c15-14(16)21(19,20)13-8-2-1-7-12(13)18-10-4-6-11(18)5-3-9-17/h1-2,7-8,11,14H,3-6,9-10,17H2
InChIKeyYLQUYYJUAYUWOV-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.39
Rot. Bonds6

About 3-[1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-2-yl]propan-1-amine

3-[1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-2-yl]propan-1-amine (PubChem CID 63760645) has the molecular formula C14H20F2N2O2S and a molecular weight of 318.39 g/mol. Its IUPAC name is 3-[1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-2-yl]propan-1-amine
PubChem CID63760645
Molecular FormulaC14H20F2N2O2S
Molecular Weight318.39 g/mol
Exact Mass318.12
IUPAC Name3-[1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-2-yl]propan-1-amine
SMILESNCCCC1CCCN1c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C14H20F2N2O2S/c15-14(16)21(19,20)13-8-2-1-7-12(13)18-10-4-6-11(18)5-3-9-17/h1-2,7-8,11,14H,3-6,9-10,17H2
InChIKeyYLQUYYJUAYUWOV-UHFFFAOYSA-N
XLogP2.39
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[2-(difluoromethylsulfonyl)phenyl]piperidin-2-yl]ethanol
CID 61146696
[1-[2-(difluoromethylsulfonyl)phenyl]-4-methylpiperidin-2-yl]methanamine
CID 103442531
2-(3-chloropropyl)-1-(2-methylsulfonylphenyl)pyrrolidine
CID 55182800
1-[2-(difluoromethylsulfonyl)phenyl]piperidine-2-carboxylic acid
CID 43455346
2-[2-(hydroxymethyl)pyrrolidin-1-yl]benzenesulfonamide
CID 61409798
2-(3-chloropropyl)-1-(2-propylsulfonylphenyl)pyrrolidine
CID 63389913
2-[2-(2-aminoethyl)piperidin-1-yl]-N-ethylbenzenesulfonamide
CID 63767418
2-(bromomethyl)-1-[2-(difluoromethylsulfonyl)phenyl]-3-methylpyrrolidine
CID 102786244
2-[2-(aminomethyl)azepan-1-yl]-N,N-dimethylbenzenesulfonamide
CID 116640203
1-[2-(difluoromethylsulfonyl)phenyl]-2-methylpiperazine
CID 55104398
[(2S)-1-(2-fluorophenyl)pyrrolidin-2-yl]methanamine
CID 130691324
2-(bromomethyl)-1-(2-ethylsulfonylphenyl)pyrrolidine
CID 80667738

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-2-yl]propan-1-amine?
The IUPAC name of 3-[1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-2-yl]propan-1-amine (CID 63760645) is 3-[1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-2-yl]propan-1-amine.
What is the SMILES notation for 3-[1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-2-yl]propan-1-amine?
The canonical SMILES for 3-[1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-2-yl]propan-1-amine is NCCCC1CCCN1c1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 3-[1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-2-yl]propan-1-amine?
The InChIKey is YLQUYYJUAYUWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2S/c15-14(16)21(19,20)13-8-2-1-7-12(13)18-10-4-6-11(18)5-3-9-17/h1-2,7-8,11,14H,3-6,9-10,17H2.
What are the key properties of 3-[1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-2-yl]propan-1-amine?
3-[1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-2-yl]propan-1-amine has a molecular weight of 318.39 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(difluoromethylsulfonyl)phenyl]pyrrolidin-2-yl]propan-1-amine is sourced from PubChem (CID 63760645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).