3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

C12H12F3NO2 — CID 19434450

IUPAC3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1C(CO)CCN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)9-2-1-3-10(6-9)16-5-4-8(7-17)11(16)18/h1-3,6,8,17H,4-5,7H2
InChIKeyWMMCBZVDBJHLAH-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.05
Rot. Bonds2

About 3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 19434450) has the molecular formula C12H12F3NO2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID19434450
Molecular FormulaC12H12F3NO2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESO=C1C(CO)CCN1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2/c13-12(14,15)9-2-1-3-10(6-9)16-5-4-8(7-17)11(16)18/h1-3,6,8,17H,4-5,7H2
InChIKeyWMMCBZVDBJHLAH-UHFFFAOYSA-N
XLogP2.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 19434450) is 3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is O=C1C(CO)CCN1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is WMMCBZVDBJHLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2/c13-12(14,15)9-2-1-3-10(6-9)16-5-4-8(7-17)11(16)18/h1-3,6,8,17H,4-5,7H2.
What are the key properties of 3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 259.23 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 19434450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).