N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide

C15H21BrFN3 — CID 110956838

IUPACN'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCc1cc(Br)ccc1F)N1CCCC1
InChIInChI=1S/C15H21BrFN3/c1-2-18-15(20-9-3-4-10-20)19-8-7-12-11-13(16)5-6-14(12)17/h5-6,11H,2-4,7-10H2,1H3,(H,18,19)
InChIKeyQDIKSBNLPBJLKI-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.19
Rot. Bonds4

About N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide

N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide (PubChem CID 110956838) has the molecular formula C15H21BrFN3 and a molecular weight of 342.26 g/mol. Its IUPAC name is N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide
PubChem CID110956838
Molecular FormulaC15H21BrFN3
Molecular Weight342.26 g/mol
Exact Mass341.09
IUPAC NameN'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCc1cc(Br)ccc1F)N1CCCC1
InChIInChI=1S/C15H21BrFN3/c1-2-18-15(20-9-3-4-10-20)19-8-7-12-11-13(16)5-6-14(12)17/h5-6,11H,2-4,7-10H2,1H3,(H,18,19)
InChIKeyQDIKSBNLPBJLKI-UHFFFAOYSA-N
XLogP3.19
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253399
N'-[2-(2,4-difluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111546440
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine
CID 110926886
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111928709
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136922127
N'-[2-(4-chlorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110955953
ethyl 4-[[N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328522
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111493054
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111493053
4-bromo-N-[2-[[ethylamino(pyrrolidin-1-yl)methylidene]amino]ethyl]benzamide;hydroiodide
CID 110956743
N-ethyl-N'-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956609
methyl 1-[N'-[2-(3-bromo-4-fluorophenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253367

Frequently Asked Questions

What is the IUPAC name of N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide (CID 110956838) is N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide is CCN/C(=N\CCc1cc(Br)ccc1F)N1CCCC1.
What is the InChIKey of N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide?
The InChIKey is QDIKSBNLPBJLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN3/c1-2-18-15(20-9-3-4-10-20)19-8-7-12-11-13(16)5-6-14(12)17/h5-6,11H,2-4,7-10H2,1H3,(H,18,19).
What are the key properties of N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide?
N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide has a molecular weight of 342.26 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-ethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 110956838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).