2-[1-benzyl-5-imino-3-(trifluoromethyl)pyrrolidin-2-yl]ethanamine

C14H18F3N3 — CID 57099842

IUPAC2-[1-benzyl-5-imino-3-(trifluoromethyl)pyrrolidin-2-yl]ethanamine
SMILES[H]/N=C1\CC(C(F)(F)F)C(CCN)N1Cc1ccccc1
InChIInChI=1S/C14H18F3N3/c15-14(16,17)11-8-13(19)20(12(11)6-7-18)9-10-4-2-1-3-5-10/h1-5,11-12,19H,6-9,18H2/b19-13+
InChIKeyDQQPWSZZYFLMBX-CPNJWEJPSA-N
MW285.31 g/mol
LogP2.77
Rot. Bonds4

About 2-[1-benzyl-5-imino-3-(trifluoromethyl)pyrrolidin-2-yl]ethanamine

2-[1-benzyl-5-imino-3-(trifluoromethyl)pyrrolidin-2-yl]ethanamine (PubChem CID 57099842) has the molecular formula C14H18F3N3 and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-[1-benzyl-5-imino-3-(trifluoromethyl)pyrrolidin-2-yl]ethanamine.

Molecular Properties

Compound Name2-[1-benzyl-5-imino-3-(trifluoromethyl)pyrrolidin-2-yl]ethanamine
PubChem CID57099842
Molecular FormulaC14H18F3N3
Molecular Weight285.31 g/mol
Exact Mass285.15
IUPAC Name2-[1-benzyl-5-imino-3-(trifluoromethyl)pyrrolidin-2-yl]ethanamine
SMILES[H]/N=C1\CC(C(F)(F)F)C(CCN)N1Cc1ccccc1
InChIInChI=1S/C14H18F3N3/c15-14(16,17)11-8-13(19)20(12(11)6-7-18)9-10-4-2-1-3-5-10/h1-5,11-12,19H,6-9,18H2/b19-13+
InChIKeyDQQPWSZZYFLMBX-CPNJWEJPSA-N
XLogP2.77
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-5-imino-3-(trifluoromethyl)pyrrolidin-2-yl]ethanamine?
The IUPAC name of 2-[1-benzyl-5-imino-3-(trifluoromethyl)pyrrolidin-2-yl]ethanamine (CID 57099842) is 2-[1-benzyl-5-imino-3-(trifluoromethyl)pyrrolidin-2-yl]ethanamine.
What is the SMILES notation for 2-[1-benzyl-5-imino-3-(trifluoromethyl)pyrrolidin-2-yl]ethanamine?
The canonical SMILES for 2-[1-benzyl-5-imino-3-(trifluoromethyl)pyrrolidin-2-yl]ethanamine is [H]/N=C1\CC(C(F)(F)F)C(CCN)N1Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-5-imino-3-(trifluoromethyl)pyrrolidin-2-yl]ethanamine?
The InChIKey is DQQPWSZZYFLMBX-CPNJWEJPSA-N. The full InChI is InChI=1S/C14H18F3N3/c15-14(16,17)11-8-13(19)20(12(11)6-7-18)9-10-4-2-1-3-5-10/h1-5,11-12,19H,6-9,18H2/b19-13+.
What are the key properties of 2-[1-benzyl-5-imino-3-(trifluoromethyl)pyrrolidin-2-yl]ethanamine?
2-[1-benzyl-5-imino-3-(trifluoromethyl)pyrrolidin-2-yl]ethanamine has a molecular weight of 285.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-imino-3-(trifluoromethyl)pyrrolidin-2-yl]ethanamine is sourced from PubChem (CID 57099842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).