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

C12H11F4NO2 — CID 168663752

IUPAC1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H11F4NO2/c13-11-8(12(14,15)16)2-1-3-9(11)17-5-7(6-18)4-10(17)19/h1-3,7,18H,4-6H2
InChIKeyRBFSXDOLOUURKS-UHFFFAOYSA-N
MW277.22 g/mol
LogP2.19
Rot. Bonds2

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

1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 168663752) has the molecular formula C12H11F4NO2 and a molecular weight of 277.22 g/mol. Its IUPAC name is 1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one
PubChem CID168663752
Molecular FormulaC12H11F4NO2
Molecular Weight277.22 g/mol
Exact Mass277.07
IUPAC Name1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one
SMILESO=C1CC(CO)CN1c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C12H11F4NO2/c13-11-8(12(14,15)16)2-1-3-9(11)17-5-7(6-18)4-10(17)19/h1-3,7,18H,4-6H2
InChIKeyRBFSXDOLOUURKS-UHFFFAOYSA-N
XLogP2.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(azidomethyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168658023
[1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168674206
1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712610
4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168509216
1-(3,4-dichloro-2-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663351
4-(azidomethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168658142
1-(5-bromonaphthalen-1-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663904
[1-[2-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673398
1-[2-(2-hydroxyethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663882
1-(3-acetyl-2-hydroxyphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662057
4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168505232
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168664142

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one (CID 168663752) is 1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one is O=C1CC(CO)CN1c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is RBFSXDOLOUURKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO2/c13-11-8(12(14,15)16)2-1-3-9(11)17-5-7(6-18)4-10(17)19/h1-3,7,18H,4-6H2.
What are the key properties of 1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one?
1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 277.22 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 168663752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).