N-(thiolan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

C12H21F3N2S — CID 107131810

IUPACN-(thiolan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESFC(F)(F)CN1CCC(CNCC2CCSC2)C1
InChIInChI=1S/C12H21F3N2S/c13-12(14,15)9-17-3-1-10(7-17)5-16-6-11-2-4-18-8-11/h10-11,16H,1-9H2
InChIKeyJGMIPVACDJPDQW-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.21
Rot. Bonds5

About N-(thiolan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine

N-(thiolan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (PubChem CID 107131810) has the molecular formula C12H21F3N2S and a molecular weight of 282.38 g/mol. Its IUPAC name is N-(thiolan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-(thiolan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
PubChem CID107131810
Molecular FormulaC12H21F3N2S
Molecular Weight282.38 g/mol
Exact Mass282.14
IUPAC NameN-(thiolan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine
SMILESFC(F)(F)CN1CCC(CNCC2CCSC2)C1
InChIInChI=1S/C12H21F3N2S/c13-12(14,15)9-17-3-1-10(7-17)5-16-6-11-2-4-18-8-11/h10-11,16H,1-9H2
InChIKeyJGMIPVACDJPDQW-UHFFFAOYSA-N
XLogP2.21
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine
CID 54927167
3-methylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 54927208
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine
CID 54927241
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
CID 62870916
5-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thiolan-3-amine
CID 79941369
3-ethylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 104080151
N-[(3-fluoropyrrolidin-3-yl)methyl]thiolan-3-amine
CID 105456753
N-[(3-fluoropyrrolidin-3-yl)methyl]thiolan-2-amine
CID 105456754
2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine
CID 106429807
N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 106429808
N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-1-amine
CID 106429809
2-methyl-N-[[1-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidin-3-yl]methyl]propan-2-amine
CID 106429810

Frequently Asked Questions

What is the IUPAC name of N-(thiolan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The IUPAC name of N-(thiolan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine (CID 107131810) is N-(thiolan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-(thiolan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The canonical SMILES for N-(thiolan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is FC(F)(F)CN1CCC(CNCC2CCSC2)C1.
What is the InChIKey of N-(thiolan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
The InChIKey is JGMIPVACDJPDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2S/c13-12(14,15)9-17-3-1-10(7-17)5-16-6-11-2-4-18-8-11/h10-11,16H,1-9H2.
What are the key properties of N-(thiolan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine?
N-(thiolan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine has a molecular weight of 282.38 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiolan-3-ylmethyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 107131810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).