[(2R,3S)-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanamine

C13H17F3N2 — CID 95240602

IUPAC[(2R,3S)-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanamine
SMILESCN1CC[C@@H](CN)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2/c1-18-7-6-10(8-17)12(18)9-2-4-11(5-3-9)13(14,15)16/h2-5,10,12H,6-8,17H2,1H3/t10-,12-/m0/s1
InChIKeyIXNHRSPFKLGGAC-JQWIXIFHSA-N
MW258.29 g/mol
LogP2.66
Rot. Bonds2

About [(2R,3S)-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanamine

[(2R,3S)-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanamine (PubChem CID 95240602) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is [(2R,3S)-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(2R,3S)-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanamine
PubChem CID95240602
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name[(2R,3S)-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanamine
SMILESCN1CC[C@@H](CN)[C@@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F3N2/c1-18-7-6-10(8-17)12(18)9-2-4-11(5-3-9)13(14,15)16/h2-5,10,12H,6-8,17H2,1H3/t10-,12-/m0/s1
InChIKeyIXNHRSPFKLGGAC-JQWIXIFHSA-N
XLogP2.66
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanamine?
The IUPAC name of [(2R,3S)-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanamine (CID 95240602) is [(2R,3S)-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(2R,3S)-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanamine?
The canonical SMILES for [(2R,3S)-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanamine is CN1CC[C@@H](CN)[C@@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2R,3S)-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanamine?
The InChIKey is IXNHRSPFKLGGAC-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H17F3N2/c1-18-7-6-10(8-17)12(18)9-2-4-11(5-3-9)13(14,15)16/h2-5,10,12H,6-8,17H2,1H3/t10-,12-/m0/s1.
What are the key properties of [(2R,3S)-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanamine?
[(2R,3S)-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanamine has a molecular weight of 258.29 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-methyl-2-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methanamine is sourced from PubChem (CID 95240602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).