4-(hydroxymethyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidin-2-one

C13H14F3NO3 — CID 168662402

IUPAC4-(hydroxymethyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCOc1ccc(N2CC(CO)CC2=O)cc1C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-20-11-3-2-9(5-10(11)13(14,15)16)17-6-8(7-18)4-12(17)19/h2-3,5,8,18H,4,6-7H2,1H3
InChIKeyHXPPODYGQJQXJI-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.06
Rot. Bonds3

About 4-(hydroxymethyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidin-2-one

4-(hydroxymethyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 168662402) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID168662402
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name4-(hydroxymethyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCOc1ccc(N2CC(CO)CC2=O)cc1C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c1-20-11-3-2-9(5-10(11)13(14,15)16)17-6-8(7-18)4-12(17)19/h2-3,5,8,18H,4,6-7H2,1H3
InChIKeyHXPPODYGQJQXJI-UHFFFAOYSA-N
XLogP2.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[4-methoxy-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681139
4-(azidomethyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168656677
(4R)-1-(4-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 42259681
1-(3-amino-4-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662678
1-(3,5-ditert-butyl-4-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 22115997
4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one
CID 168504141
methyl 2-chloro-5-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662286
methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83726248
4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one
CID 168507729
4-(hydroxymethyl)-1-(4-iodophenyl)pyrrolidin-2-one
CID 168663581
1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663752
methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate
CID 168662302

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(hydroxymethyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 168662402) is 4-(hydroxymethyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(hydroxymethyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(hydroxymethyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidin-2-one is COc1ccc(N2CC(CO)CC2=O)cc1C(F)(F)F.
What is the InChIKey of 4-(hydroxymethyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is HXPPODYGQJQXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-20-11-3-2-9(5-10(11)13(14,15)16)17-6-8(7-18)4-12(17)19/h2-3,5,8,18H,4,6-7H2,1H3.
What are the key properties of 4-(hydroxymethyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidin-2-one?
4-(hydroxymethyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 289.25 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168662402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).