1-[2-[2-bromo-4-methoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one

C14H15BrF3NO2 — CID 157162623

IUPAC1-[2-[2-bromo-4-methoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
SMILESCOc1cc(Br)c(CCN2CCCC2=O)cc1C(F)(F)F
InChIInChI=1S/C14H15BrF3NO2/c1-21-12-8-11(15)9(7-10(12)14(16,17)18)4-6-19-5-2-3-13(19)20/h7-8H,2-6H2,1H3
InChIKeyAMNXRELPZZFFQQ-UHFFFAOYSA-N
MW366.18 g/mol
LogP3.64
Rot. Bonds4

About 1-[2-[2-bromo-4-methoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one

1-[2-[2-bromo-4-methoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one (PubChem CID 157162623) has the molecular formula C14H15BrF3NO2 and a molecular weight of 366.18 g/mol. Its IUPAC name is 1-[2-[2-bromo-4-methoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[2-bromo-4-methoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
PubChem CID157162623
Molecular FormulaC14H15BrF3NO2
Molecular Weight366.18 g/mol
Exact Mass365.02
IUPAC Name1-[2-[2-bromo-4-methoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one
SMILESCOc1cc(Br)c(CCN2CCCC2=O)cc1C(F)(F)F
InChIInChI=1S/C14H15BrF3NO2/c1-21-12-8-11(15)9(7-10(12)14(16,17)18)4-6-19-5-2-3-13(19)20/h7-8H,2-6H2,1H3
InChIKeyAMNXRELPZZFFQQ-UHFFFAOYSA-N
XLogP3.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[2-[2-bromo-4-methoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-bromo-4-methoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[2-bromo-4-methoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one (CID 157162623) is 1-[2-[2-bromo-4-methoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[2-bromo-4-methoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[2-bromo-4-methoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one is COc1cc(Br)c(CCN2CCCC2=O)cc1C(F)(F)F.
What is the InChIKey of 1-[2-[2-bromo-4-methoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
The InChIKey is AMNXRELPZZFFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO2/c1-21-12-8-11(15)9(7-10(12)14(16,17)18)4-6-19-5-2-3-13(19)20/h7-8H,2-6H2,1H3.
What are the key properties of 1-[2-[2-bromo-4-methoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one?
1-[2-[2-bromo-4-methoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one has a molecular weight of 366.18 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-bromo-4-methoxy-5-(trifluoromethyl)phenyl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 157162623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).