N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine

C12H21F3N2S — CID 54927241

IUPACN-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine
SMILESFC(F)(F)CN1CCC(CNC2CCSCC2)C1
InChIInChI=1S/C12H21F3N2S/c13-12(14,15)9-17-4-1-10(8-17)7-16-11-2-5-18-6-3-11/h10-11,16H,1-9H2
InChIKeyHWCCQLPSNBZWJF-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.36
Rot. Bonds4

About N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine

N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine (PubChem CID 54927241) has the molecular formula C12H21F3N2S and a molecular weight of 282.38 g/mol. Its IUPAC name is N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine.

Molecular Properties

Compound NameN-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine
PubChem CID54927241
Molecular FormulaC12H21F3N2S
Molecular Weight282.38 g/mol
Exact Mass282.14
IUPAC NameN-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine
SMILESFC(F)(F)CN1CCC(CNC2CCSCC2)C1
InChIInChI=1S/C12H21F3N2S/c13-12(14,15)9-17-4-1-10(8-17)7-16-11-2-5-18-6-3-11/h10-11,16H,1-9H2
InChIKeyHWCCQLPSNBZWJF-UHFFFAOYSA-N
XLogP2.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine?
The IUPAC name of N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine (CID 54927241) is N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine.
What is the SMILES notation for N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine?
The canonical SMILES for N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine is FC(F)(F)CN1CCC(CNC2CCSCC2)C1.
What is the InChIKey of N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine?
The InChIKey is HWCCQLPSNBZWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2S/c13-12(14,15)9-17-4-1-10(8-17)7-16-11-2-5-18-6-3-11/h10-11,16H,1-9H2.
What are the key properties of N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine?
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine has a molecular weight of 282.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-4-amine is sourced from PubChem (CID 54927241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).