1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-4-hydroxypyrrolidin-2-one

C12H13F3N2O2 — CID 46912463

IUPAC1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-4-hydroxypyrrolidin-2-one
SMILESNCc1ccc(N2CC(O)CC2=O)cc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)10-3-8(2-1-7(10)5-16)17-6-9(18)4-11(17)19/h1-3,9,18H,4-6,16H2
InChIKeySLMWOLXSNILFKZ-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.26
Rot. Bonds2

About 1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-4-hydroxypyrrolidin-2-one

1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-4-hydroxypyrrolidin-2-one (PubChem CID 46912463) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-4-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-4-hydroxypyrrolidin-2-one
PubChem CID46912463
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-4-hydroxypyrrolidin-2-one
SMILESNCc1ccc(N2CC(O)CC2=O)cc1C(F)(F)F
InChIInChI=1S/C12H13F3N2O2/c13-12(14,15)10-3-8(2-1-7(10)5-16)17-6-9(18)4-11(17)19/h1-3,9,18H,4-6,16H2
InChIKeySLMWOLXSNILFKZ-UHFFFAOYSA-N
XLogP1.26
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 46912465
1-[2-(aminomethyl)phenyl]-4-hydroxypyrrolidin-2-one
CID 168703041
[4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)-2-(trifluoromethyl)phenyl]methanamine
CID 79579759
4-(hydroxymethyl)-1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168662402
4-hydroxy-1-(4-hydroxy-3-methylphenyl)pyrrolidin-2-one
CID 168702485
[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]methanamine
CID 43320822
4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703419
2-[1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]piperidin-3-yl]ethanol
CID 107227083
1-(4-chloro-3-hydroxyphenyl)-4-hydroxypyrrolidin-2-one
CID 168703378
[1-[4-methoxy-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168681139
S-[1-[4-methyl-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705492
[4-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methanamine
CID 64570614

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-4-hydroxypyrrolidin-2-one?
The IUPAC name of 1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-4-hydroxypyrrolidin-2-one (CID 46912463) is 1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-4-hydroxypyrrolidin-2-one.
What is the SMILES notation for 1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-4-hydroxypyrrolidin-2-one?
The canonical SMILES for 1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-4-hydroxypyrrolidin-2-one is NCc1ccc(N2CC(O)CC2=O)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-4-hydroxypyrrolidin-2-one?
The InChIKey is SLMWOLXSNILFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c13-12(14,15)10-3-8(2-1-7(10)5-16)17-6-9(18)4-11(17)19/h1-3,9,18H,4-6,16H2.
What are the key properties of 1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-4-hydroxypyrrolidin-2-one?
1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-4-hydroxypyrrolidin-2-one has a molecular weight of 274.24 g/mol, XLogP of 1.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-4-hydroxypyrrolidin-2-one is sourced from PubChem (CID 46912463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).