1-[1-[[4-(difluoromethylsulfanyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine

C14H20F2N2S — CID 75499032

IUPAC1-[1-[[4-(difluoromethylsulfanyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(Cc2ccc(SC(F)F)cc2)C1
InChIInChI=1S/C14H20F2N2S/c1-10(17)12-6-7-18(9-12)8-11-2-4-13(5-3-11)19-14(15)16/h2-5,10,12,14H,6-9,17H2,1H3
InChIKeyCHILMVDCSKVBOM-UHFFFAOYSA-N
MW286.39 g/mol
LogP3.17
Rot. Bonds5

About 1-[1-[[4-(difluoromethylsulfanyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine

1-[1-[[4-(difluoromethylsulfanyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine (PubChem CID 75499032) has the molecular formula C14H20F2N2S and a molecular weight of 286.39 g/mol. Its IUPAC name is 1-[1-[[4-(difluoromethylsulfanyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[[4-(difluoromethylsulfanyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
PubChem CID75499032
Molecular FormulaC14H20F2N2S
Molecular Weight286.39 g/mol
Exact Mass286.13
IUPAC Name1-[1-[[4-(difluoromethylsulfanyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(Cc2ccc(SC(F)F)cc2)C1
InChIInChI=1S/C14H20F2N2S/c1-10(17)12-6-7-18(9-12)8-11-2-4-13(5-3-11)19-14(15)16/h2-5,10,12,14H,6-9,17H2,1H3
InChIKeyCHILMVDCSKVBOM-UHFFFAOYSA-N
XLogP3.17
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(difluoromethylsulfanyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-[[4-(difluoromethylsulfanyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine (CID 75499032) is 1-[1-[[4-(difluoromethylsulfanyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[[4-(difluoromethylsulfanyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-[[4-(difluoromethylsulfanyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine is CC(N)C1CCN(Cc2ccc(SC(F)F)cc2)C1.
What is the InChIKey of 1-[1-[[4-(difluoromethylsulfanyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine?
The InChIKey is CHILMVDCSKVBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2S/c1-10(17)12-6-7-18(9-12)8-11-2-4-13(5-3-11)19-14(15)16/h2-5,10,12,14H,6-9,17H2,1H3.
What are the key properties of 1-[1-[[4-(difluoromethylsulfanyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine?
1-[1-[[4-(difluoromethylsulfanyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine has a molecular weight of 286.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(difluoromethylsulfanyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 75499032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).