3-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidine

C12H15ClFN — CID 81165667

IUPAC3-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidine
SMILESCC1(C)NCCC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFN/c1-12(2)9(5-6-15-12)8-3-4-11(14)10(13)7-8/h3-4,7,9,15H,5-6H2,1-2H3
InChIKeyCXFIZKMZBAKXEF-UHFFFAOYSA-N
MW227.71 g/mol
LogP3.33
Rot. Bonds1

About 3-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidine

3-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidine (PubChem CID 81165667) has the molecular formula C12H15ClFN and a molecular weight of 227.71 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidine
PubChem CID81165667
Molecular FormulaC12H15ClFN
Molecular Weight227.71 g/mol
Exact Mass227.09
IUPAC Name3-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidine
SMILESCC1(C)NCCC1c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFN/c1-12(2)9(5-6-15-12)8-3-4-11(14)10(13)7-8/h3-4,7,9,15H,5-6H2,1-2H3
InChIKeyCXFIZKMZBAKXEF-UHFFFAOYSA-N
XLogP3.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.71
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidine (CID 81165667) is 3-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidine is CC1(C)NCCC1c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidine?
The InChIKey is CXFIZKMZBAKXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN/c1-12(2)9(5-6-15-12)8-3-4-11(14)10(13)7-8/h3-4,7,9,15H,5-6H2,1-2H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidine?
3-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidine has a molecular weight of 227.71 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-2,2-dimethylpyrrolidine is sourced from PubChem (CID 81165667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).