1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(methylamino)pyrrolidin-2-one

C12H12BrF3N2O — CID 65489048

IUPAC1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(methylamino)pyrrolidin-2-one
SMILESCNC1CCN(c2cc(Br)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C12H12BrF3N2O/c1-17-10-2-3-18(11(10)19)9-5-7(12(14,15)16)4-8(13)6-9/h4-6,10,17H,2-3H2,1H3
InChIKeyIQUMAUUAMSJDQX-UHFFFAOYSA-N
MW337.14 g/mol
LogP2.79
Rot. Bonds2

About 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(methylamino)pyrrolidin-2-one

1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(methylamino)pyrrolidin-2-one (PubChem CID 65489048) has the molecular formula C12H12BrF3N2O and a molecular weight of 337.14 g/mol. Its IUPAC name is 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(methylamino)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(methylamino)pyrrolidin-2-one
PubChem CID65489048
Molecular FormulaC12H12BrF3N2O
Molecular Weight337.14 g/mol
Exact Mass336.01
IUPAC Name1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(methylamino)pyrrolidin-2-one
SMILESCNC1CCN(c2cc(Br)cc(C(F)(F)F)c2)C1=O
InChIInChI=1S/C12H12BrF3N2O/c1-17-10-2-3-18(11(10)19)9-5-7(12(14,15)16)4-8(13)6-9/h4-6,10,17H,2-3H2,1H3
InChIKeyIQUMAUUAMSJDQX-UHFFFAOYSA-N
XLogP2.79
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.14
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(methylamino)pyrrolidin-2-one?
The IUPAC name of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(methylamino)pyrrolidin-2-one (CID 65489048) is 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(methylamino)pyrrolidin-2-one.
What is the SMILES notation for 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(methylamino)pyrrolidin-2-one?
The canonical SMILES for 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(methylamino)pyrrolidin-2-one is CNC1CCN(c2cc(Br)cc(C(F)(F)F)c2)C1=O.
What is the InChIKey of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(methylamino)pyrrolidin-2-one?
The InChIKey is IQUMAUUAMSJDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O/c1-17-10-2-3-18(11(10)19)9-5-7(12(14,15)16)4-8(13)6-9/h4-6,10,17H,2-3H2,1H3.
What are the key properties of 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(methylamino)pyrrolidin-2-one?
1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(methylamino)pyrrolidin-2-one has a molecular weight of 337.14 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(trifluoromethyl)phenyl]-3-(methylamino)pyrrolidin-2-one is sourced from PubChem (CID 65489048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).