N-[[(2R,3R,5R)-1-tert-butyl-2,5-dimethylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroethanamine

C13H25F3N2 — CID 156566606

IUPACN-[[(2R,3R,5R)-1-tert-butyl-2,5-dimethylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroethanamine
SMILESC[C@@H]1C[C@H](CNCC(F)(F)F)[C@@H](C)N1C(C)(C)C
InChIInChI=1S/C13H25F3N2/c1-9-6-11(7-17-8-13(14,15)16)10(2)18(9)12(3,4)5/h9-11,17H,6-8H2,1-5H3/t9-,10-,11-/m1/s1
InChIKeyZZQSRROTYCXOGY-GMTAPVOTSA-N
MW266.35 g/mol
LogP3.04
Rot. Bonds3

About N-[[(2R,3R,5R)-1-tert-butyl-2,5-dimethylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroethanamine

N-[[(2R,3R,5R)-1-tert-butyl-2,5-dimethylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroethanamine (PubChem CID 156566606) has the molecular formula C13H25F3N2 and a molecular weight of 266.35 g/mol. Its IUPAC name is N-[[(2R,3R,5R)-1-tert-butyl-2,5-dimethylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[[(2R,3R,5R)-1-tert-butyl-2,5-dimethylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroethanamine
PubChem CID156566606
Molecular FormulaC13H25F3N2
Molecular Weight266.35 g/mol
Exact Mass266.20
IUPAC NameN-[[(2R,3R,5R)-1-tert-butyl-2,5-dimethylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroethanamine
SMILESC[C@@H]1C[C@H](CNCC(F)(F)F)[C@@H](C)N1C(C)(C)C
InChIInChI=1S/C13H25F3N2/c1-9-6-11(7-17-8-13(14,15)16)10(2)18(9)12(3,4)5/h9-11,17H,6-8H2,1-5H3/t9-,10-,11-/m1/s1
InChIKeyZZQSRROTYCXOGY-GMTAPVOTSA-N
XLogP3.04
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,5R)-1-tert-butyl-2,5-dimethylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[[(2R,3R,5R)-1-tert-butyl-2,5-dimethylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroethanamine (CID 156566606) is N-[[(2R,3R,5R)-1-tert-butyl-2,5-dimethylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[[(2R,3R,5R)-1-tert-butyl-2,5-dimethylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[[(2R,3R,5R)-1-tert-butyl-2,5-dimethylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroethanamine is C[C@@H]1C[C@H](CNCC(F)(F)F)[C@@H](C)N1C(C)(C)C.
What is the InChIKey of N-[[(2R,3R,5R)-1-tert-butyl-2,5-dimethylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroethanamine?
The InChIKey is ZZQSRROTYCXOGY-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H25F3N2/c1-9-6-11(7-17-8-13(14,15)16)10(2)18(9)12(3,4)5/h9-11,17H,6-8H2,1-5H3/t9-,10-,11-/m1/s1.
What are the key properties of N-[[(2R,3R,5R)-1-tert-butyl-2,5-dimethylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroethanamine?
N-[[(2R,3R,5R)-1-tert-butyl-2,5-dimethylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroethanamine has a molecular weight of 266.35 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,5R)-1-tert-butyl-2,5-dimethylpyrrolidin-3-yl]methyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 156566606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).