3-[(5-chloro-2-fluoro-3,6-dimethylphenyl)methyl]pyrrolidine

C13H17ClFN — CID 84801306

IUPAC3-[(5-chloro-2-fluoro-3,6-dimethylphenyl)methyl]pyrrolidine
SMILESCc1cc(Cl)c(C)c(CC2CCNC2)c1F
InChIInChI=1S/C13H17ClFN/c1-8-5-12(14)9(2)11(13(8)15)6-10-3-4-16-7-10/h5,10,16H,3-4,6-7H2,1-2H3
InChIKeyFNUXYRDDCHGKGY-UHFFFAOYSA-N
MW241.74 g/mol
LogP3.25
Rot. Bonds2

About 3-[(5-chloro-2-fluoro-3,6-dimethylphenyl)methyl]pyrrolidine

3-[(5-chloro-2-fluoro-3,6-dimethylphenyl)methyl]pyrrolidine (PubChem CID 84801306) has the molecular formula C13H17ClFN and a molecular weight of 241.74 g/mol. Its IUPAC name is 3-[(5-chloro-2-fluoro-3,6-dimethylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-[(5-chloro-2-fluoro-3,6-dimethylphenyl)methyl]pyrrolidine
PubChem CID84801306
Molecular FormulaC13H17ClFN
Molecular Weight241.74 g/mol
Exact Mass241.10
IUPAC Name3-[(5-chloro-2-fluoro-3,6-dimethylphenyl)methyl]pyrrolidine
SMILESCc1cc(Cl)c(C)c(CC2CCNC2)c1F
InChIInChI=1S/C13H17ClFN/c1-8-5-12(14)9(2)11(13(8)15)6-10-3-4-16-7-10/h5,10,16H,3-4,6-7H2,1-2H3
InChIKeyFNUXYRDDCHGKGY-UHFFFAOYSA-N
XLogP3.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-fluoro-3,6-dimethylphenyl)methyl]pyrrolidine?
The IUPAC name of 3-[(5-chloro-2-fluoro-3,6-dimethylphenyl)methyl]pyrrolidine (CID 84801306) is 3-[(5-chloro-2-fluoro-3,6-dimethylphenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-[(5-chloro-2-fluoro-3,6-dimethylphenyl)methyl]pyrrolidine?
The canonical SMILES for 3-[(5-chloro-2-fluoro-3,6-dimethylphenyl)methyl]pyrrolidine is Cc1cc(Cl)c(C)c(CC2CCNC2)c1F.
What is the InChIKey of 3-[(5-chloro-2-fluoro-3,6-dimethylphenyl)methyl]pyrrolidine?
The InChIKey is FNUXYRDDCHGKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN/c1-8-5-12(14)9(2)11(13(8)15)6-10-3-4-16-7-10/h5,10,16H,3-4,6-7H2,1-2H3.
What are the key properties of 3-[(5-chloro-2-fluoro-3,6-dimethylphenyl)methyl]pyrrolidine?
3-[(5-chloro-2-fluoro-3,6-dimethylphenyl)methyl]pyrrolidine has a molecular weight of 241.74 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-fluoro-3,6-dimethylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 84801306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).