5-[(3-chloro-5-fluorophenyl)methyl]-5-methylpyrrolidin-2-one

C12H13ClFNO — CID 114455223

IUPAC5-[(3-chloro-5-fluorophenyl)methyl]-5-methylpyrrolidin-2-one
SMILESCC1(Cc2cc(F)cc(Cl)c2)CCC(=O)N1
InChIInChI=1S/C12H13ClFNO/c1-12(3-2-11(16)15-12)7-8-4-9(13)6-10(14)5-8/h4-6H,2-3,7H2,1H3,(H,15,16)
InChIKeyRJXTWDDECXRNDP-UHFFFAOYSA-N
MW241.69 g/mol
LogP2.69
Rot. Bonds2

About 5-[(3-chloro-5-fluorophenyl)methyl]-5-methylpyrrolidin-2-one

5-[(3-chloro-5-fluorophenyl)methyl]-5-methylpyrrolidin-2-one (PubChem CID 114455223) has the molecular formula C12H13ClFNO and a molecular weight of 241.69 g/mol. Its IUPAC name is 5-[(3-chloro-5-fluorophenyl)methyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[(3-chloro-5-fluorophenyl)methyl]-5-methylpyrrolidin-2-one
PubChem CID114455223
Molecular FormulaC12H13ClFNO
Molecular Weight241.69 g/mol
Exact Mass241.07
IUPAC Name5-[(3-chloro-5-fluorophenyl)methyl]-5-methylpyrrolidin-2-one
SMILESCC1(Cc2cc(F)cc(Cl)c2)CCC(=O)N1
InChIInChI=1S/C12H13ClFNO/c1-12(3-2-11(16)15-12)7-8-4-9(13)6-10(14)5-8/h4-6H,2-3,7H2,1H3,(H,15,16)
InChIKeyRJXTWDDECXRNDP-UHFFFAOYSA-N
XLogP2.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.69
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-5-fluorophenyl)methyl]-5-methylpyrrolidin-2-one?
The IUPAC name of 5-[(3-chloro-5-fluorophenyl)methyl]-5-methylpyrrolidin-2-one (CID 114455223) is 5-[(3-chloro-5-fluorophenyl)methyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 5-[(3-chloro-5-fluorophenyl)methyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 5-[(3-chloro-5-fluorophenyl)methyl]-5-methylpyrrolidin-2-one is CC1(Cc2cc(F)cc(Cl)c2)CCC(=O)N1.
What is the InChIKey of 5-[(3-chloro-5-fluorophenyl)methyl]-5-methylpyrrolidin-2-one?
The InChIKey is RJXTWDDECXRNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO/c1-12(3-2-11(16)15-12)7-8-4-9(13)6-10(14)5-8/h4-6H,2-3,7H2,1H3,(H,15,16).
What are the key properties of 5-[(3-chloro-5-fluorophenyl)methyl]-5-methylpyrrolidin-2-one?
5-[(3-chloro-5-fluorophenyl)methyl]-5-methylpyrrolidin-2-one has a molecular weight of 241.69 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-5-fluorophenyl)methyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 114455223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).