1-(5-chloro-2-methoxyphenyl)-3,3-difluoropyrrolidine

C11H12ClF2NO — CID 117007621

IUPAC1-(5-chloro-2-methoxyphenyl)-3,3-difluoropyrrolidine
SMILESCOc1ccc(Cl)cc1N1CCC(F)(F)C1
InChIInChI=1S/C11H12ClF2NO/c1-16-10-3-2-8(12)6-9(10)15-5-4-11(13,14)7-15/h2-3,6H,4-5,7H2,1H3
InChIKeyQMLJGOGIRIQDLY-UHFFFAOYSA-N
MW247.67 g/mol
LogP3.19
Rot. Bonds2

About 1-(5-chloro-2-methoxyphenyl)-3,3-difluoropyrrolidine

1-(5-chloro-2-methoxyphenyl)-3,3-difluoropyrrolidine (PubChem CID 117007621) has the molecular formula C11H12ClF2NO and a molecular weight of 247.67 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3,3-difluoropyrrolidine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3,3-difluoropyrrolidine
PubChem CID117007621
Molecular FormulaC11H12ClF2NO
Molecular Weight247.67 g/mol
Exact Mass247.06
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3,3-difluoropyrrolidine
SMILESCOc1ccc(Cl)cc1N1CCC(F)(F)C1
InChIInChI=1S/C11H12ClF2NO/c1-16-10-3-2-8(12)6-9(10)15-5-4-11(13,14)7-15/h2-3,6H,4-5,7H2,1H3
InChIKeyQMLJGOGIRIQDLY-UHFFFAOYSA-N
XLogP3.19
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.67
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3,3-difluoropyrrolidine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3,3-difluoropyrrolidine (CID 117007621) is 1-(5-chloro-2-methoxyphenyl)-3,3-difluoropyrrolidine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3,3-difluoropyrrolidine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3,3-difluoropyrrolidine is COc1ccc(Cl)cc1N1CCC(F)(F)C1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3,3-difluoropyrrolidine?
The InChIKey is QMLJGOGIRIQDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO/c1-16-10-3-2-8(12)6-9(10)15-5-4-11(13,14)7-15/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3,3-difluoropyrrolidine?
1-(5-chloro-2-methoxyphenyl)-3,3-difluoropyrrolidine has a molecular weight of 247.67 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3,3-difluoropyrrolidine is sourced from PubChem (CID 117007621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).