5,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine

C14H25F3N2S — CID 79959117

IUPAC5,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
SMILESCC1(C)CSCC(NCC2CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C14H25F3N2S/c1-13(2)5-12(8-20-10-13)18-6-11-3-4-19(7-11)9-14(15,16)17/h11-12,18H,3-10H2,1-2H3
InChIKeyIRAPOJSWNDPUHU-UHFFFAOYSA-N
MW310.43 g/mol
LogP2.99
Rot. Bonds4

About 5,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine

5,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine (PubChem CID 79959117) has the molecular formula C14H25F3N2S and a molecular weight of 310.43 g/mol. Its IUPAC name is 5,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine.

Molecular Properties

Compound Name5,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
PubChem CID79959117
Molecular FormulaC14H25F3N2S
Molecular Weight310.43 g/mol
Exact Mass310.17
IUPAC Name5,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine
SMILESCC1(C)CSCC(NCC2CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C14H25F3N2S/c1-13(2)5-12(8-20-10-13)18-6-11-3-4-19(7-11)9-14(15,16)17/h11-12,18H,3-10H2,1-2H3
InChIKeyIRAPOJSWNDPUHU-UHFFFAOYSA-N
XLogP2.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine?
The IUPAC name of 5,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine (CID 79959117) is 5,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine.
What is the SMILES notation for 5,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine?
The canonical SMILES for 5,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine is CC1(C)CSCC(NCC2CCN(CC(F)(F)F)C2)C1.
What is the InChIKey of 5,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine?
The InChIKey is IRAPOJSWNDPUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N2S/c1-13(2)5-12(8-20-10-13)18-6-11-3-4-19(7-11)9-14(15,16)17/h11-12,18H,3-10H2,1-2H3.
What are the key properties of 5,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine?
5,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine has a molecular weight of 310.43 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]thian-3-amine is sourced from PubChem (CID 79959117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).