3-amino-1-(4-bromophenyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C12H12BrF3N2O3 — CID 139531405

IUPAC3-amino-1-(4-bromophenyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESNC1CCN(c2ccc(Br)cc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H11BrN2O.C2HF3O2/c11-7-1-3-8(4-2-7)13-6-5-9(12)10(13)14;3-2(4,5)1(6)7/h1-4,9H,5-6,12H2;(H,6,7)
InChIKeyASEIUIXBNUFYGZ-UHFFFAOYSA-N
MW369.14 g/mol
LogP2.15
Rot. Bonds1

About 3-amino-1-(4-bromophenyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid

3-amino-1-(4-bromophenyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 139531405) has the molecular formula C12H12BrF3N2O3 and a molecular weight of 369.14 g/mol. Its IUPAC name is 3-amino-1-(4-bromophenyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-1-(4-bromophenyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID139531405
Molecular FormulaC12H12BrF3N2O3
Molecular Weight369.14 g/mol
Exact Mass368.00
IUPAC Name3-amino-1-(4-bromophenyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESNC1CCN(c2ccc(Br)cc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H11BrN2O.C2HF3O2/c11-7-1-3-8(4-2-7)13-6-5-9(12)10(13)14;3-2(4,5)1(6)7/h1-4,9H,5-6,12H2;(H,6,7)
InChIKeyASEIUIXBNUFYGZ-UHFFFAOYSA-N
XLogP2.15
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.14
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-bromophenyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-1-(4-bromophenyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 139531405) is 3-amino-1-(4-bromophenyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-1-(4-bromophenyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-1-(4-bromophenyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid is NC1CCN(c2ccc(Br)cc2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-1-(4-bromophenyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ASEIUIXBNUFYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O.C2HF3O2/c11-7-1-3-8(4-2-7)13-6-5-9(12)10(13)14;3-2(4,5)1(6)7/h1-4,9H,5-6,12H2;(H,6,7).
What are the key properties of 3-amino-1-(4-bromophenyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
3-amino-1-(4-bromophenyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 369.14 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-bromophenyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139531405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).