3,3-difluoro-1-methylpyrrolidine;ethane;N-methylthietan-3-amine

C13H30F2N2S — CID 153371148

IUPAC3,3-difluoro-1-methylpyrrolidine;ethane;N-methylthietan-3-amine
SMILESCC.CC.CN1CCC(F)(F)C1.CNC1CSC1
InChIInChI=1S/C5H9F2N.C4H9NS.2C2H6/c1-8-3-2-5(6,7)4-8;1-5-4-2-6-3-4;2*1-2/h2-4H2,1H3;4-5H,2-3H2,1H3;2*1-2H3
InChIKeyRBVANUDSHSNJMV-UHFFFAOYSA-N
MW284.46 g/mol
LogP3.33
Rot. Bonds1

About 3,3-difluoro-1-methylpyrrolidine;ethane;N-methylthietan-3-amine

3,3-difluoro-1-methylpyrrolidine;ethane;N-methylthietan-3-amine (PubChem CID 153371148) has the molecular formula C13H30F2N2S and a molecular weight of 284.46 g/mol. Its IUPAC name is 3,3-difluoro-1-methylpyrrolidine;ethane;N-methylthietan-3-amine.

Molecular Properties

Compound Name3,3-difluoro-1-methylpyrrolidine;ethane;N-methylthietan-3-amine
PubChem CID153371148
Molecular FormulaC13H30F2N2S
Molecular Weight284.46 g/mol
Exact Mass284.21
IUPAC Name3,3-difluoro-1-methylpyrrolidine;ethane;N-methylthietan-3-amine
SMILESCC.CC.CN1CCC(F)(F)C1.CNC1CSC1
InChIInChI=1S/C5H9F2N.C4H9NS.2C2H6/c1-8-3-2-5(6,7)4-8;1-5-4-2-6-3-4;2*1-2/h2-4H2,1H3;4-5H,2-3H2,1H3;2*1-2H3
InChIKeyRBVANUDSHSNJMV-UHFFFAOYSA-N
XLogP3.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,4,4-trifluoro-3-N-methyl-3-N-(thiolan-3-yl)butane-1,3-diamine
CID 43753139
N-ethyl-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 82760081
4-methylsulfanyl-N-propyl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 82760244
4-methylsulfanyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 82760327
N-methyl-4-methylsulfanyl-N-(3,3,3-trifluoropropyl)pyrrolidin-3-amine
CID 82760337
N-methyl-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 82760893
1-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-amine
CID 103748195
1,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-amine
CID 103778079
N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106025650
N'-methyl-N'-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]propane-1,3-diamine
CID 106045913
N-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-amine
CID 106429780
N-propyl-1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-amine
CID 106429781

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-methylpyrrolidine;ethane;N-methylthietan-3-amine?
The IUPAC name of 3,3-difluoro-1-methylpyrrolidine;ethane;N-methylthietan-3-amine (CID 153371148) is 3,3-difluoro-1-methylpyrrolidine;ethane;N-methylthietan-3-amine.
What is the SMILES notation for 3,3-difluoro-1-methylpyrrolidine;ethane;N-methylthietan-3-amine?
The canonical SMILES for 3,3-difluoro-1-methylpyrrolidine;ethane;N-methylthietan-3-amine is CC.CC.CN1CCC(F)(F)C1.CNC1CSC1.
What is the InChIKey of 3,3-difluoro-1-methylpyrrolidine;ethane;N-methylthietan-3-amine?
The InChIKey is RBVANUDSHSNJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2N.C4H9NS.2C2H6/c1-8-3-2-5(6,7)4-8;1-5-4-2-6-3-4;2*1-2/h2-4H2,1H3;4-5H,2-3H2,1H3;2*1-2H3.
What are the key properties of 3,3-difluoro-1-methylpyrrolidine;ethane;N-methylthietan-3-amine?
3,3-difluoro-1-methylpyrrolidine;ethane;N-methylthietan-3-amine has a molecular weight of 284.46 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-methylpyrrolidine;ethane;N-methylthietan-3-amine is sourced from PubChem (CID 153371148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).