2-ethyl-5-methyl-3-(2,4,5-trifluorophenyl)pyrrolidine

C13H16F3N — CID 114058126

IUPAC2-ethyl-5-methyl-3-(2,4,5-trifluorophenyl)pyrrolidine
SMILESCCC1NC(C)CC1c1cc(F)c(F)cc1F
InChIInChI=1S/C13H16F3N/c1-3-13-9(4-7(2)17-13)8-5-11(15)12(16)6-10(8)14/h5-7,9,13,17H,3-4H2,1-2H3
InChIKeyORDGLAKSYICETN-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.35
Rot. Bonds2

About 2-ethyl-5-methyl-3-(2,4,5-trifluorophenyl)pyrrolidine

2-ethyl-5-methyl-3-(2,4,5-trifluorophenyl)pyrrolidine (PubChem CID 114058126) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-ethyl-5-methyl-3-(2,4,5-trifluorophenyl)pyrrolidine.

Molecular Properties

Compound Name2-ethyl-5-methyl-3-(2,4,5-trifluorophenyl)pyrrolidine
PubChem CID114058126
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC Name2-ethyl-5-methyl-3-(2,4,5-trifluorophenyl)pyrrolidine
SMILESCCC1NC(C)CC1c1cc(F)c(F)cc1F
InChIInChI=1S/C13H16F3N/c1-3-13-9(4-7(2)17-13)8-5-11(15)12(16)6-10(8)14/h5-7,9,13,17H,3-4H2,1-2H3
InChIKeyORDGLAKSYICETN-UHFFFAOYSA-N
XLogP3.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-3-(2,4,5-trifluorophenyl)pyrrolidine?
The IUPAC name of 2-ethyl-5-methyl-3-(2,4,5-trifluorophenyl)pyrrolidine (CID 114058126) is 2-ethyl-5-methyl-3-(2,4,5-trifluorophenyl)pyrrolidine.
What is the SMILES notation for 2-ethyl-5-methyl-3-(2,4,5-trifluorophenyl)pyrrolidine?
The canonical SMILES for 2-ethyl-5-methyl-3-(2,4,5-trifluorophenyl)pyrrolidine is CCC1NC(C)CC1c1cc(F)c(F)cc1F.
What is the InChIKey of 2-ethyl-5-methyl-3-(2,4,5-trifluorophenyl)pyrrolidine?
The InChIKey is ORDGLAKSYICETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N/c1-3-13-9(4-7(2)17-13)8-5-11(15)12(16)6-10(8)14/h5-7,9,13,17H,3-4H2,1-2H3.
What are the key properties of 2-ethyl-5-methyl-3-(2,4,5-trifluorophenyl)pyrrolidine?
2-ethyl-5-methyl-3-(2,4,5-trifluorophenyl)pyrrolidine has a molecular weight of 243.27 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-3-(2,4,5-trifluorophenyl)pyrrolidine is sourced from PubChem (CID 114058126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).