[1-[2-(difluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine

C12H16F2N2S — CID 24691948

IUPAC[1-[2-(difluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine
SMILESNCC1CCN(c2ccccc2SC(F)F)C1
InChIInChI=1S/C12H16F2N2S/c13-12(14)17-11-4-2-1-3-10(11)16-6-5-9(7-15)8-16/h1-4,9,12H,5-8,15H2
InChIKeyLIYQPVHIKRLWJV-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.79
Rot. Bonds4

About [1-[2-(difluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine

[1-[2-(difluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine (PubChem CID 24691948) has the molecular formula C12H16F2N2S and a molecular weight of 258.34 g/mol. Its IUPAC name is [1-[2-(difluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[1-[2-(difluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine
PubChem CID24691948
Molecular FormulaC12H16F2N2S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name[1-[2-(difluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine
SMILESNCC1CCN(c2ccccc2SC(F)F)C1
InChIInChI=1S/C12H16F2N2S/c13-12(14)17-11-4-2-1-3-10(11)16-6-5-9(7-15)8-16/h1-4,9,12H,5-8,15H2
InChIKeyLIYQPVHIKRLWJV-UHFFFAOYSA-N
XLogP2.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(difluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [1-[2-(difluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine (CID 24691948) is [1-[2-(difluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [1-[2-(difluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [1-[2-(difluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine is NCC1CCN(c2ccccc2SC(F)F)C1.
What is the InChIKey of [1-[2-(difluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine?
The InChIKey is LIYQPVHIKRLWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2S/c13-12(14)17-11-4-2-1-3-10(11)16-6-5-9(7-15)8-16/h1-4,9,12H,5-8,15H2.
What are the key properties of [1-[2-(difluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine?
[1-[2-(difluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine has a molecular weight of 258.34 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(difluoromethylsulfanyl)phenyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 24691948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).