3-(3-chloro-5-fluoro-2,4-dimethylphenyl)pyrrolidine

C12H15ClFN — CID 84791881

IUPAC3-(3-chloro-5-fluoro-2,4-dimethylphenyl)pyrrolidine
SMILESCc1c(F)cc(C2CCNC2)c(C)c1Cl
InChIInChI=1S/C12H15ClFN/c1-7-10(9-3-4-15-6-9)5-11(14)8(2)12(7)13/h5,9,15H,3-4,6H2,1-2H3
InChIKeyISIYMYOYVGDJFX-UHFFFAOYSA-N
MW227.71 g/mol
LogP3.17
Rot. Bonds1

About 3-(3-chloro-5-fluoro-2,4-dimethylphenyl)pyrrolidine

3-(3-chloro-5-fluoro-2,4-dimethylphenyl)pyrrolidine (PubChem CID 84791881) has the molecular formula C12H15ClFN and a molecular weight of 227.71 g/mol. Its IUPAC name is 3-(3-chloro-5-fluoro-2,4-dimethylphenyl)pyrrolidine.

Molecular Properties

Compound Name3-(3-chloro-5-fluoro-2,4-dimethylphenyl)pyrrolidine
PubChem CID84791881
Molecular FormulaC12H15ClFN
Molecular Weight227.71 g/mol
Exact Mass227.09
IUPAC Name3-(3-chloro-5-fluoro-2,4-dimethylphenyl)pyrrolidine
SMILESCc1c(F)cc(C2CCNC2)c(C)c1Cl
InChIInChI=1S/C12H15ClFN/c1-7-10(9-3-4-15-6-9)5-11(14)8(2)12(7)13/h5,9,15H,3-4,6H2,1-2H3
InChIKeyISIYMYOYVGDJFX-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-fluoro-2,4-dimethylphenyl)pyrrolidine?
The IUPAC name of 3-(3-chloro-5-fluoro-2,4-dimethylphenyl)pyrrolidine (CID 84791881) is 3-(3-chloro-5-fluoro-2,4-dimethylphenyl)pyrrolidine.
What is the SMILES notation for 3-(3-chloro-5-fluoro-2,4-dimethylphenyl)pyrrolidine?
The canonical SMILES for 3-(3-chloro-5-fluoro-2,4-dimethylphenyl)pyrrolidine is Cc1c(F)cc(C2CCNC2)c(C)c1Cl.
What is the InChIKey of 3-(3-chloro-5-fluoro-2,4-dimethylphenyl)pyrrolidine?
The InChIKey is ISIYMYOYVGDJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN/c1-7-10(9-3-4-15-6-9)5-11(14)8(2)12(7)13/h5,9,15H,3-4,6H2,1-2H3.
What are the key properties of 3-(3-chloro-5-fluoro-2,4-dimethylphenyl)pyrrolidine?
3-(3-chloro-5-fluoro-2,4-dimethylphenyl)pyrrolidine has a molecular weight of 227.71 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-fluoro-2,4-dimethylphenyl)pyrrolidine is sourced from PubChem (CID 84791881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).