1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-amine;dihydrochloride

C13H19Cl2F3N2O — CID 89188767

IUPAC1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-amine;dihydrochloride
SMILESCOCCN1CC(N)C(c2cc(F)c(F)c(F)c2)C1.Cl.Cl
InChIInChI=1S/C13H17F3N2O.2ClH/c1-19-3-2-18-6-9(12(17)7-18)8-4-10(14)13(16)11(15)5-8;;/h4-5,9,12H,2-3,6-7,17H2,1H3;2*1H
InChIKeyPTYOOBMZMFYKKB-UHFFFAOYSA-N
MW347.21 g/mol
LogP2.32
Rot. Bonds4

About 1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-amine;dihydrochloride

1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-amine;dihydrochloride (PubChem CID 89188767) has the molecular formula C13H19Cl2F3N2O and a molecular weight of 347.21 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-amine;dihydrochloride.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-amine;dihydrochloride
PubChem CID89188767
Molecular FormulaC13H19Cl2F3N2O
Molecular Weight347.21 g/mol
Exact Mass346.08
IUPAC Name1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-amine;dihydrochloride
SMILESCOCCN1CC(N)C(c2cc(F)c(F)c(F)c2)C1.Cl.Cl
InChIInChI=1S/C13H17F3N2O.2ClH/c1-19-3-2-18-6-9(12(17)7-18)8-4-10(14)13(16)11(15)5-8;;/h4-5,9,12H,2-3,6-7,17H2,1H3;2*1H
InChIKeyPTYOOBMZMFYKKB-UHFFFAOYSA-N
XLogP2.32
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-amine;dihydrochloride?
The IUPAC name of 1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-amine;dihydrochloride (CID 89188767) is 1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-amine;dihydrochloride.
What is the SMILES notation for 1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-amine;dihydrochloride?
The canonical SMILES for 1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-amine;dihydrochloride is COCCN1CC(N)C(c2cc(F)c(F)c(F)c2)C1.Cl.Cl.
What is the InChIKey of 1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-amine;dihydrochloride?
The InChIKey is PTYOOBMZMFYKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O.2ClH/c1-19-3-2-18-6-9(12(17)7-18)8-4-10(14)13(16)11(15)5-8;;/h4-5,9,12H,2-3,6-7,17H2,1H3;2*1H.
What are the key properties of 1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-amine;dihydrochloride?
1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-amine;dihydrochloride has a molecular weight of 347.21 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-(3,4,5-trifluorophenyl)pyrrolidin-3-amine;dihydrochloride is sourced from PubChem (CID 89188767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).