1-[3-(3,5-dichlorophenyl)prop-2-ynyl]pyrrolidine

C13H13Cl2N — CID 10989934

IUPAC1-[3-(3,5-dichlorophenyl)prop-2-ynyl]pyrrolidine
SMILESClc1cc(Cl)cc(C#CCN2CCCC2)c1
InChIInChI=1S/C13H13Cl2N/c14-12-8-11(9-13(15)10-12)4-3-7-16-5-1-2-6-16/h8-10H,1-2,5-7H2
InChIKeyDFFOZZXJWJSOCN-UHFFFAOYSA-N
MW254.16 g/mol
LogP3.44
Rot. Bonds1

About 1-[3-(3,5-dichlorophenyl)prop-2-ynyl]pyrrolidine

1-[3-(3,5-dichlorophenyl)prop-2-ynyl]pyrrolidine (PubChem CID 10989934) has the molecular formula C13H13Cl2N and a molecular weight of 254.16 g/mol. Its IUPAC name is 1-[3-(3,5-dichlorophenyl)prop-2-ynyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(3,5-dichlorophenyl)prop-2-ynyl]pyrrolidine
PubChem CID10989934
Molecular FormulaC13H13Cl2N
Molecular Weight254.16 g/mol
Exact Mass253.04
IUPAC Name1-[3-(3,5-dichlorophenyl)prop-2-ynyl]pyrrolidine
SMILESClc1cc(Cl)cc(C#CCN2CCCC2)c1
InChIInChI=1S/C13H13Cl2N/c14-12-8-11(9-13(15)10-12)4-3-7-16-5-1-2-6-16/h8-10H,1-2,5-7H2
InChIKeyDFFOZZXJWJSOCN-UHFFFAOYSA-N
XLogP3.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dichlorophenyl)prop-2-ynyl]pyrrolidine?
The IUPAC name of 1-[3-(3,5-dichlorophenyl)prop-2-ynyl]pyrrolidine (CID 10989934) is 1-[3-(3,5-dichlorophenyl)prop-2-ynyl]pyrrolidine.
What is the SMILES notation for 1-[3-(3,5-dichlorophenyl)prop-2-ynyl]pyrrolidine?
The canonical SMILES for 1-[3-(3,5-dichlorophenyl)prop-2-ynyl]pyrrolidine is Clc1cc(Cl)cc(C#CCN2CCCC2)c1.
What is the InChIKey of 1-[3-(3,5-dichlorophenyl)prop-2-ynyl]pyrrolidine?
The InChIKey is DFFOZZXJWJSOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N/c14-12-8-11(9-13(15)10-12)4-3-7-16-5-1-2-6-16/h8-10H,1-2,5-7H2.
What are the key properties of 1-[3-(3,5-dichlorophenyl)prop-2-ynyl]pyrrolidine?
1-[3-(3,5-dichlorophenyl)prop-2-ynyl]pyrrolidine has a molecular weight of 254.16 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dichlorophenyl)prop-2-ynyl]pyrrolidine is sourced from PubChem (CID 10989934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).