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

C13H13ClF3NO2 — CID 168507470

IUPAC4-(chloromethyl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCOc1ccc(N2CC(CCl)CC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO2/c1-20-9-2-3-11(10(5-9)13(15,16)17)18-7-8(6-14)4-12(18)19/h2-3,5,8H,4,6-7H2,1H3
InChIKeyRGVZHQLTRFOJMN-UHFFFAOYSA-N
MW307.70 g/mol
LogP3.31
Rot. Bonds3

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

4-(chloromethyl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 168507470) has the molecular formula C13H13ClF3NO2 and a molecular weight of 307.70 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID168507470
Molecular FormulaC13H13ClF3NO2
Molecular Weight307.70 g/mol
Exact Mass307.06
IUPAC Name4-(chloromethyl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCOc1ccc(N2CC(CCl)CC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C13H13ClF3NO2/c1-20-9-2-3-11(10(5-9)13(15,16)17)18-7-8(6-14)4-12(18)19/h2-3,5,8H,4,6-7H2,1H3
InChIKeyRGVZHQLTRFOJMN-UHFFFAOYSA-N
XLogP3.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 53.31
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-fluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 168507474
1-[4-methoxy-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690850
4-(chloromethyl)-1-(5-methoxy-2-methylphenyl)pyrrolidin-2-one
CID 168507830
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoate
CID 168507337
4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168509216
2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzonitrile
CID 168507477
4-(chloromethyl)-1-(5-fluoro-2-methoxyphenyl)pyrrolidin-2-one
CID 168507511
4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168508761
4-(aminomethyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168660629
4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 168507441
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoic acid
CID 168507565
[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676964

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 168507470) is 4-(chloromethyl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidin-2-one is COc1ccc(N2CC(CCl)CC2=O)c(C(F)(F)F)c1.
What is the InChIKey of 4-(chloromethyl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is RGVZHQLTRFOJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO2/c1-20-9-2-3-11(10(5-9)13(15,16)17)18-7-8(6-14)4-12(18)19/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of 4-(chloromethyl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 307.70 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168507470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).