4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one

C12H11ClF3NO3 — CID 168508761

IUPAC4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C12H11ClF3NO3/c13-5-7-3-11(19)17(6-7)9-4-8(1-2-10(9)18)20-12(14,15)16/h1-2,4,7,18H,3,5-6H2
InChIKeyMWKAQJASGKTKST-UHFFFAOYSA-N
MW309.67 g/mol
LogP2.88
Rot. Bonds3

About 4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one

4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one (PubChem CID 168508761) has the molecular formula C12H11ClF3NO3 and a molecular weight of 309.67 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
PubChem CID168508761
Molecular FormulaC12H11ClF3NO3
Molecular Weight309.67 g/mol
Exact Mass309.04
IUPAC Name4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1cc(OC(F)(F)F)ccc1O
InChIInChI=1S/C12H11ClF3NO3/c13-5-7-3-11(19)17(6-7)9-4-8(1-2-10(9)18)20-12(14,15)16/h1-2,4,7,18H,3,5-6H2
InChIKeyMWKAQJASGKTKST-UHFFFAOYSA-N
XLogP2.88
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(azidomethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168657688
4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168660614
4-(aminomethyl)-1-[2-bromo-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168660842
4-(chloromethyl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168507470
4-(chloromethyl)-1-(5-methoxy-2-methylphenyl)pyrrolidin-2-one
CID 168507830
4-(chloromethyl)-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one
CID 168508834
4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 168507474
methyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methoxybenzoate
CID 168507337
1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691693
4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168509216
[1-(5-chloro-2-hydroxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682419
4-(aminomethyl)-1-(5-fluoro-2-hydroxyphenyl)pyrrolidin-2-one
CID 168660608

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one (CID 168508761) is 4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one is O=C1CC(CCl)CN1c1cc(OC(F)(F)F)ccc1O.
What is the InChIKey of 4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
The InChIKey is MWKAQJASGKTKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO3/c13-5-7-3-11(19)17(6-7)9-4-8(1-2-10(9)18)20-12(14,15)16/h1-2,4,7,18H,3,5-6H2.
What are the key properties of 4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one has a molecular weight of 309.67 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168508761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).