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

C12H12F4N2O — CID 168660629

IUPAC4-(aminomethyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C12H12F4N2O/c13-8-1-2-10(9(4-8)12(14,15)16)18-6-7(5-17)3-11(18)19/h1-2,4,7H,3,5-6,17H2
InChIKeyHBCSVOSURAXLLZ-UHFFFAOYSA-N
MW276.23 g/mol
LogP2.16
Rot. Bonds2

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

4-(aminomethyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 168660629) has the molecular formula C12H12F4N2O and a molecular weight of 276.23 g/mol. Its IUPAC name is 4-(aminomethyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID168660629
Molecular FormulaC12H12F4N2O
Molecular Weight276.23 g/mol
Exact Mass276.09
IUPAC Name4-(aminomethyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C12H12F4N2O/c13-8-1-2-10(9(4-8)12(14,15)16)18-6-7(5-17)3-11(18)19/h1-2,4,7H,3,5-6,17H2
InChIKeyHBCSVOSURAXLLZ-UHFFFAOYSA-N
XLogP2.16
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(aminomethyl)-1-(5-fluoro-2-hydroxyphenyl)pyrrolidin-2-one
CID 168660608
4-(aminomethyl)-1-[5-methyl-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168659957
4-(aminomethyl)-1-(2-ethoxy-4-fluorophenyl)pyrrolidin-2-one
CID 168659342
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 168660605
4-(aminomethyl)-1-[5-fluoro-2-(methylamino)phenyl]pyrrolidin-2-one
CID 168659436
4-(aminomethyl)-1-(5-fluoro-2-propan-2-yloxyphenyl)pyrrolidin-2-one
CID 168659169
[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676964
1-(2-amino-4-chlorophenyl)-4-(aminomethyl)pyrrolidin-2-one
CID 168660818
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid
CID 168660594
4-(chloromethyl)-1-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168507470
4-(aminomethyl)-1-[2-bromo-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168660842
4-(chloromethyl)-1-[2-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168509216

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(aminomethyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 168660629) is 4-(aminomethyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(aminomethyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-2-one is NCC1CC(=O)N(c2ccc(F)cc2C(F)(F)F)C1.
What is the InChIKey of 4-(aminomethyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is HBCSVOSURAXLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O/c13-8-1-2-10(9(4-8)12(14,15)16)18-6-7(5-17)3-11(18)19/h1-2,4,7H,3,5-6,17H2.
What are the key properties of 4-(aminomethyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-2-one?
4-(aminomethyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 276.23 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168660629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).