(2S,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine

C12H15F3N2 — CID 95359026

IUPAC(2S,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESCCN1CC[C@H](N)[C@@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H15F3N2/c1-2-17-4-3-10(16)12(17)7-5-8(13)11(15)9(14)6-7/h5-6,10,12H,2-4,16H2,1H3/t10-,12-/m0/s1
InChIKeyXNDXBESKWCDSDL-JQWIXIFHSA-N
MW244.26 g/mol
LogP2.20
Rot. Bonds2

About (2S,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine

(2S,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine (PubChem CID 95359026) has the molecular formula C12H15F3N2 and a molecular weight of 244.26 g/mol. Its IUPAC name is (2S,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine
PubChem CID95359026
Molecular FormulaC12H15F3N2
Molecular Weight244.26 g/mol
Exact Mass244.12
IUPAC Name(2S,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine
SMILESCCN1CC[C@H](N)[C@@H]1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H15F3N2/c1-2-17-4-3-10(16)12(17)7-5-8(13)11(15)9(14)6-7/h5-6,10,12H,2-4,16H2,1H3/t10-,12-/m0/s1
InChIKeyXNDXBESKWCDSDL-JQWIXIFHSA-N
XLogP2.20
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine?
The IUPAC name of (2S,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine (CID 95359026) is (2S,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine.
What is the SMILES notation for (2S,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine?
The canonical SMILES for (2S,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine is CCN1CC[C@H](N)[C@@H]1c1cc(F)c(F)c(F)c1.
What is the InChIKey of (2S,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine?
The InChIKey is XNDXBESKWCDSDL-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H15F3N2/c1-2-17-4-3-10(16)12(17)7-5-8(13)11(15)9(14)6-7/h5-6,10,12H,2-4,16H2,1H3/t10-,12-/m0/s1.
What are the key properties of (2S,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine?
(2S,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine has a molecular weight of 244.26 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-ethyl-2-(3,4,5-trifluorophenyl)pyrrolidin-3-amine is sourced from PubChem (CID 95359026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).