4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one

C12H13ClFNO2 — CID 168507511

IUPAC4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(F)cc1N1CC(CCl)CC1=O
InChIInChI=1S/C12H13ClFNO2/c1-17-11-3-2-9(14)5-10(11)15-7-8(6-13)4-12(15)16/h2-3,5,8H,4,6-7H2,1H3
InChIKeyLPSUEHVYCXKIEM-UHFFFAOYSA-N
MW257.69 g/mol
LogP2.43
Rot. Bonds3

About 4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one

4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one (PubChem CID 168507511) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one
PubChem CID168507511
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(F)cc1N1CC(CCl)CC1=O
InChIInChI=1S/C12H13ClFNO2/c1-17-11-3-2-9(14)5-10(11)15-7-8(6-13)4-12(15)16/h2-3,5,8H,4,6-7H2,1H3
InChIKeyLPSUEHVYCXKIEM-UHFFFAOYSA-N
XLogP2.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 168507441
1-(2-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509018
4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 168507474
4-(chloromethyl)-1-(5-fluoro-2-nitrophenyl)pyrrolidin-2-one
CID 168508754
methyl 1-(5-fluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693467
4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one
CID 168507729
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-methoxybenzoate
CID 168507351
1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509375
1-(2-chloro-6-methoxyphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507585
4-(chloromethyl)-1-(5-methoxy-2-methylphenyl)pyrrolidin-2-one
CID 168507830
4-(aminomethyl)-1-(5-fluoro-2-propan-2-yloxyphenyl)pyrrolidin-2-one
CID 168659169
4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 168507753

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one (CID 168507511) is 4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one is COc1ccc(F)cc1N1CC(CCl)CC1=O.
What is the InChIKey of 4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is LPSUEHVYCXKIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c1-17-11-3-2-9(14)5-10(11)15-7-8(6-13)4-12(15)16/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of 4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one?
4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 257.69 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 168507511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).