2-(3-chloro-2-fluorophenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanamine

C16H23ClFN3 — CID 114487914

IUPAC2-(3-chloro-2-fluorophenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanamine
SMILESNCC(c1cccc(Cl)c1F)N1CCC(N2CCCC2)C1
InChIInChI=1S/C16H23ClFN3/c17-14-5-3-4-13(16(14)18)15(10-19)21-9-6-12(11-21)20-7-1-2-8-20/h3-5,12,15H,1-2,6-11,19H2
InChIKeyXRSDDYAZOFJIEG-UHFFFAOYSA-N
MW311.83 g/mol
LogP2.65
Rot. Bonds4

About 2-(3-chloro-2-fluorophenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanamine

2-(3-chloro-2-fluorophenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanamine (PubChem CID 114487914) has the molecular formula C16H23ClFN3 and a molecular weight of 311.83 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanamine.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanamine
PubChem CID114487914
Molecular FormulaC16H23ClFN3
Molecular Weight311.83 g/mol
Exact Mass311.16
IUPAC Name2-(3-chloro-2-fluorophenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanamine
SMILESNCC(c1cccc(Cl)c1F)N1CCC(N2CCCC2)C1
InChIInChI=1S/C16H23ClFN3/c17-14-5-3-4-13(16(14)18)15(10-19)21-9-6-12(11-21)20-7-1-2-8-20/h3-5,12,15H,1-2,6-11,19H2
InChIKeyXRSDDYAZOFJIEG-UHFFFAOYSA-N
XLogP2.65
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanamine?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanamine (CID 114487914) is 2-(3-chloro-2-fluorophenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanamine.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanamine?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanamine is NCC(c1cccc(Cl)c1F)N1CCC(N2CCCC2)C1.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanamine?
The InChIKey is XRSDDYAZOFJIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN3/c17-14-5-3-4-13(16(14)18)15(10-19)21-9-6-12(11-21)20-7-1-2-8-20/h3-5,12,15H,1-2,6-11,19H2.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanamine?
2-(3-chloro-2-fluorophenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanamine has a molecular weight of 311.83 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanamine is sourced from PubChem (CID 114487914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).