N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide

C13H15BrF3NO2 — CID 67238990

IUPACN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide
SMILESCOC(C)CC(=O)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H15BrF3NO2/c1-8(20-2)5-12(19)18-7-9-3-4-10(14)6-11(9)13(15,16)17/h3-4,6,8H,5,7H2,1-2H3,(H,18,19)
InChIKeyFEDRTYIXSFBGDB-UHFFFAOYSA-N
MW354.17 g/mol
LogP3.51
Rot. Bonds5

About N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide

N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide (PubChem CID 67238990) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide.

Molecular Properties

Compound NameN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide
PubChem CID67238990
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC NameN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide
SMILESCOC(C)CC(=O)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C13H15BrF3NO2/c1-8(20-2)5-12(19)18-7-9-3-4-10(14)6-11(9)13(15,16)17/h3-4,6,8H,5,7H2,1-2H3,(H,18,19)
InChIKeyFEDRTYIXSFBGDB-UHFFFAOYSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(4-bromo-2-fluorophenyl)methyl]-2-(oxolan-2-yl)acetamide
CID 56786677
N-[(4,5-dibromo-2-methylphenyl)methyl]butanamide
CID 134856584
N-(4-bromo-2-methylphenethyl)-2,2,2-trifluoroacetamide
CID 18414351
Tert-butyl (4-bromo-2-(trifluoromethyl)benzyl)carbamate
CID 58247921
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2-cyclopropylacetamide
CID 67194016
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-2-methylsulfanylacetamide
CID 67194859
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]cyclopropanecarboxamide
CID 67195679
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 67238002
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxypropanamide
CID 67238609
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 67238670
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide
CID 67240912
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoropropanamide
CID 87320360

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide?
The IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide (CID 67238990) is N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide.
What is the SMILES notation for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide?
The canonical SMILES for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide is COC(C)CC(=O)NCc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide?
The InChIKey is FEDRTYIXSFBGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-8(20-2)5-12(19)18-7-9-3-4-10(14)6-11(9)13(15,16)17/h3-4,6,8H,5,7H2,1-2H3,(H,18,19).
What are the key properties of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide?
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide has a molecular weight of 354.17 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-3-methoxybutanamide is sourced from PubChem (CID 67238990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).