3-(4-chloro-3-fluorophenyl)-5,5-dimethylpyrrolidin-2-one

C12H13ClFNO — CID 66985377

IUPAC3-(4-chloro-3-fluorophenyl)-5,5-dimethylpyrrolidin-2-one
SMILESCC1(C)CC(c2ccc(Cl)c(F)c2)C(=O)N1
InChIInChI=1S/C12H13ClFNO/c1-12(2)6-8(11(16)15-12)7-3-4-9(13)10(14)5-7/h3-5,8H,6H2,1-2H3,(H,15,16)
InChIKeyMKDOWVMLVQATKZ-UHFFFAOYSA-N
MW241.69 g/mol
LogP2.86
Rot. Bonds1

About 3-(4-chloro-3-fluorophenyl)-5,5-dimethylpyrrolidin-2-one

3-(4-chloro-3-fluorophenyl)-5,5-dimethylpyrrolidin-2-one (PubChem CID 66985377) has the molecular formula C12H13ClFNO and a molecular weight of 241.69 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-5,5-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-5,5-dimethylpyrrolidin-2-one
PubChem CID66985377
Molecular FormulaC12H13ClFNO
Molecular Weight241.69 g/mol
Exact Mass241.07
IUPAC Name3-(4-chloro-3-fluorophenyl)-5,5-dimethylpyrrolidin-2-one
SMILESCC1(C)CC(c2ccc(Cl)c(F)c2)C(=O)N1
InChIInChI=1S/C12H13ClFNO/c1-12(2)6-8(11(16)15-12)7-3-4-9(13)10(14)5-7/h3-5,8H,6H2,1-2H3,(H,15,16)
InChIKeyMKDOWVMLVQATKZ-UHFFFAOYSA-N
XLogP2.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.69
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-5,5-dimethylpyrrolidin-2-one?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-5,5-dimethylpyrrolidin-2-one (CID 66985377) is 3-(4-chloro-3-fluorophenyl)-5,5-dimethylpyrrolidin-2-one.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-5,5-dimethylpyrrolidin-2-one?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-5,5-dimethylpyrrolidin-2-one is CC1(C)CC(c2ccc(Cl)c(F)c2)C(=O)N1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-5,5-dimethylpyrrolidin-2-one?
The InChIKey is MKDOWVMLVQATKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO/c1-12(2)6-8(11(16)15-12)7-3-4-9(13)10(14)5-7/h3-5,8H,6H2,1-2H3,(H,15,16).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-5,5-dimethylpyrrolidin-2-one?
3-(4-chloro-3-fluorophenyl)-5,5-dimethylpyrrolidin-2-one has a molecular weight of 241.69 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-5,5-dimethylpyrrolidin-2-one is sourced from PubChem (CID 66985377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).