2-(3-aminopyrrolidin-1-yl)-5-(4-fluorophenyl)benzonitrile;hydrochloride

C17H17ClFN3 — CID 67060466

IUPAC2-(3-aminopyrrolidin-1-yl)-5-(4-fluorophenyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1cc(-c2ccc(F)cc2)ccc1N1CCC(N)C1
InChIInChI=1S/C17H16FN3.ClH/c18-15-4-1-12(2-5-15)13-3-6-17(14(9-13)10-19)21-8-7-16(20)11-21;/h1-6,9,16H,7-8,11,20H2;1H
InChIKeyRGRHUEMVHZOTCG-UHFFFAOYSA-N
MW317.80 g/mol
LogP3.32
Rot. Bonds2

About 2-(3-aminopyrrolidin-1-yl)-5-(4-fluorophenyl)benzonitrile;hydrochloride

2-(3-aminopyrrolidin-1-yl)-5-(4-fluorophenyl)benzonitrile;hydrochloride (PubChem CID 67060466) has the molecular formula C17H17ClFN3 and a molecular weight of 317.80 g/mol. Its IUPAC name is 2-(3-aminopyrrolidin-1-yl)-5-(4-fluorophenyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name2-(3-aminopyrrolidin-1-yl)-5-(4-fluorophenyl)benzonitrile;hydrochloride
PubChem CID67060466
Molecular FormulaC17H17ClFN3
Molecular Weight317.80 g/mol
Exact Mass317.11
IUPAC Name2-(3-aminopyrrolidin-1-yl)-5-(4-fluorophenyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1cc(-c2ccc(F)cc2)ccc1N1CCC(N)C1
InChIInChI=1S/C17H16FN3.ClH/c18-15-4-1-12(2-5-15)13-3-6-17(14(9-13)10-19)21-8-7-16(20)11-21;/h1-6,9,16H,7-8,11,20H2;1H
InChIKeyRGRHUEMVHZOTCG-UHFFFAOYSA-N
XLogP3.32
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopyrrolidin-1-yl)-5-(4-fluorophenyl)benzonitrile;hydrochloride?
The IUPAC name of 2-(3-aminopyrrolidin-1-yl)-5-(4-fluorophenyl)benzonitrile;hydrochloride (CID 67060466) is 2-(3-aminopyrrolidin-1-yl)-5-(4-fluorophenyl)benzonitrile;hydrochloride.
What is the SMILES notation for 2-(3-aminopyrrolidin-1-yl)-5-(4-fluorophenyl)benzonitrile;hydrochloride?
The canonical SMILES for 2-(3-aminopyrrolidin-1-yl)-5-(4-fluorophenyl)benzonitrile;hydrochloride is Cl.N#Cc1cc(-c2ccc(F)cc2)ccc1N1CCC(N)C1.
What is the InChIKey of 2-(3-aminopyrrolidin-1-yl)-5-(4-fluorophenyl)benzonitrile;hydrochloride?
The InChIKey is RGRHUEMVHZOTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3.ClH/c18-15-4-1-12(2-5-15)13-3-6-17(14(9-13)10-19)21-8-7-16(20)11-21;/h1-6,9,16H,7-8,11,20H2;1H.
What are the key properties of 2-(3-aminopyrrolidin-1-yl)-5-(4-fluorophenyl)benzonitrile;hydrochloride?
2-(3-aminopyrrolidin-1-yl)-5-(4-fluorophenyl)benzonitrile;hydrochloride has a molecular weight of 317.80 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopyrrolidin-1-yl)-5-(4-fluorophenyl)benzonitrile;hydrochloride is sourced from PubChem (CID 67060466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).