2-benzyl-3-(3-chloro-4-fluorophenyl)pyrrolidine

C17H17ClFN — CID 81165823

IUPAC2-benzyl-3-(3-chloro-4-fluorophenyl)pyrrolidine
SMILESFc1ccc(C2CCNC2Cc2ccccc2)cc1Cl
InChIInChI=1S/C17H17ClFN/c18-15-11-13(6-7-16(15)19)14-8-9-20-17(14)10-12-4-2-1-3-5-12/h1-7,11,14,17,20H,8-10H2
InChIKeyJOGKYEUWTKDNBO-UHFFFAOYSA-N
MW289.78 g/mol
LogP4.17
Rot. Bonds3

About 2-benzyl-3-(3-chloro-4-fluorophenyl)pyrrolidine

2-benzyl-3-(3-chloro-4-fluorophenyl)pyrrolidine (PubChem CID 81165823) has the molecular formula C17H17ClFN and a molecular weight of 289.78 g/mol. Its IUPAC name is 2-benzyl-3-(3-chloro-4-fluorophenyl)pyrrolidine.

Molecular Properties

Compound Name2-benzyl-3-(3-chloro-4-fluorophenyl)pyrrolidine
PubChem CID81165823
Molecular FormulaC17H17ClFN
Molecular Weight289.78 g/mol
Exact Mass289.10
IUPAC Name2-benzyl-3-(3-chloro-4-fluorophenyl)pyrrolidine
SMILESFc1ccc(C2CCNC2Cc2ccccc2)cc1Cl
InChIInChI=1S/C17H17ClFN/c18-15-11-13(6-7-16(15)19)14-8-9-20-17(14)10-12-4-2-1-3-5-12/h1-7,11,14,17,20H,8-10H2
InChIKeyJOGKYEUWTKDNBO-UHFFFAOYSA-N
XLogP4.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(3-chloro-4-fluorophenyl)pyrrolidine?
The IUPAC name of 2-benzyl-3-(3-chloro-4-fluorophenyl)pyrrolidine (CID 81165823) is 2-benzyl-3-(3-chloro-4-fluorophenyl)pyrrolidine.
What is the SMILES notation for 2-benzyl-3-(3-chloro-4-fluorophenyl)pyrrolidine?
The canonical SMILES for 2-benzyl-3-(3-chloro-4-fluorophenyl)pyrrolidine is Fc1ccc(C2CCNC2Cc2ccccc2)cc1Cl.
What is the InChIKey of 2-benzyl-3-(3-chloro-4-fluorophenyl)pyrrolidine?
The InChIKey is JOGKYEUWTKDNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN/c18-15-11-13(6-7-16(15)19)14-8-9-20-17(14)10-12-4-2-1-3-5-12/h1-7,11,14,17,20H,8-10H2.
What are the key properties of 2-benzyl-3-(3-chloro-4-fluorophenyl)pyrrolidine?
2-benzyl-3-(3-chloro-4-fluorophenyl)pyrrolidine has a molecular weight of 289.78 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(3-chloro-4-fluorophenyl)pyrrolidine is sourced from PubChem (CID 81165823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).