[5-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine

C13H18F2N2S — CID 117433987

IUPAC[5-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1ccccc1SC(F)F
InChIInChI=1S/C13H18F2N2S/c1-17-8-9(7-16)6-11(17)10-4-2-3-5-12(10)18-13(14)15/h2-5,9,11,13H,6-8,16H2,1H3
InChIKeyXCPNJJVVTDGBHN-UHFFFAOYSA-N
MW272.36 g/mol
LogP2.95
Rot. Bonds4

About [5-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine

[5-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117433987) has the molecular formula C13H18F2N2S and a molecular weight of 272.36 g/mol. Its IUPAC name is [5-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117433987
Molecular FormulaC13H18F2N2S
Molecular Weight272.36 g/mol
Exact Mass272.12
IUPAC Name[5-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
SMILESCN1CC(CN)CC1c1ccccc1SC(F)F
InChIInChI=1S/C13H18F2N2S/c1-17-8-9(7-16)6-11(17)10-4-2-3-5-12(10)18-13(14)15/h2-5,9,11,13H,6-8,16H2,1H3
InChIKeyXCPNJJVVTDGBHN-UHFFFAOYSA-N
XLogP2.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-[2-(2,2-difluoroethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117389264
[5-(2-methoxy-3-methylsulfanylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117420365
[5-(2-cyclohexylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117434116
2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-N,N-diethylaniline
CID 117408815
[5-[2-(1-methoxyethyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117117096
[1-methyl-5-(2-piperidin-4-ylphenyl)pyrrolidin-3-yl]methanamine
CID 117436780
[1-methyl-5-[2-(thietan-3-yloxy)phenyl]pyrrolidin-3-yl]methanamine
CID 117446779
[1-methyl-5-[2-(oxetan-3-yloxy)phenyl]pyrrolidin-3-yl]methanamine
CID 117410820
[5-(2-bromo-3-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117455095
[5-[2-(2-methoxypropan-2-yl)phenyl]-1-methylpyrrolidin-3-yl]methanamine
CID 117117089
4-[2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]phenyl]piperazine-2,6-dione
CID 117487255
2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chlorophenol
CID 117354250

Frequently Asked Questions

What is the IUPAC name of [5-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine (CID 117433987) is [5-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine is CN1CC(CN)CC1c1ccccc1SC(F)F.
What is the InChIKey of [5-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is XCPNJJVVTDGBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2S/c1-17-8-9(7-16)6-11(17)10-4-2-3-5-12(10)18-13(14)15/h2-5,9,11,13H,6-8,16H2,1H3.
What are the key properties of [5-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine?
[5-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 272.36 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(difluoromethylsulfanyl)phenyl]-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117433987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).