4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one

C12H12ClF2NO2 — CID 168509083

IUPAC4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ccccc1OC(F)F
InChIInChI=1S/C12H12ClF2NO2/c13-6-8-5-11(17)16(7-8)9-3-1-2-4-10(9)18-12(14)15/h1-4,8,12H,5-7H2
InChIKeyAKFICLLZZOELBJ-UHFFFAOYSA-N
MW275.68 g/mol
LogP2.88
Rot. Bonds4

About 4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one

4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one (PubChem CID 168509083) has the molecular formula C12H12ClF2NO2 and a molecular weight of 275.68 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
PubChem CID168509083
Molecular FormulaC12H12ClF2NO2
Molecular Weight275.68 g/mol
Exact Mass275.05
IUPAC Name4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ccccc1OC(F)F
InChIInChI=1S/C12H12ClF2NO2/c13-6-8-5-11(17)16(7-8)9-3-1-2-4-10(9)18-12(14)15/h1-4,8,12H,5-7H2
InChIKeyAKFICLLZZOELBJ-UHFFFAOYSA-N
XLogP2.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.68
LogP ≤ 52.88
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-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168509216
S-[1-[2-(difluoromethoxy)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706839
4-(chloromethyl)-1-(2-propan-2-ylsulfanylphenyl)pyrrolidin-2-one
CID 168506995
4-(aminomethyl)-1-[2-(2,2-difluoroethoxy)phenyl]pyrrolidin-2-one
CID 168660883
1-(2-chloro-3-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509484
4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one
CID 168507511
1-(2-benzylphenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509240
4-(chloromethyl)-1-(2-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 168509079
1-(2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670200
4-(chloromethyl)-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168509230
1-(2-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509018
4-(azidomethyl)-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 168656468

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one (CID 168509083) is 4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one is O=C1CC(CCl)CN1c1ccccc1OC(F)F.
What is the InChIKey of 4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one?
The InChIKey is AKFICLLZZOELBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO2/c13-6-8-5-11(17)16(7-8)9-3-1-2-4-10(9)18-12(14)15/h1-4,8,12H,5-7H2.
What are the key properties of 4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one has a molecular weight of 275.68 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168509083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).