4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide

C13H14BrClF3NO2 — CID 106243738

IUPAC4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide
SMILESCOCC(Cl)CCNC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H14BrClF3NO2/c1-21-7-9(15)4-5-19-12(20)8-2-3-11(14)10(6-8)13(16,17)18/h2-3,6,9H,4-5,7H2,1H3,(H,19,20)
InChIKeyZFHJLWRCEDLJIE-UHFFFAOYSA-N
MW388.61 g/mol
LogP3.84
Rot. Bonds6

About 4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide

4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide (PubChem CID 106243738) has the molecular formula C13H14BrClF3NO2 and a molecular weight of 388.61 g/mol. Its IUPAC name is 4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide
PubChem CID106243738
Molecular FormulaC13H14BrClF3NO2
Molecular Weight388.61 g/mol
Exact Mass386.98
IUPAC Name4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide
SMILESCOCC(Cl)CCNC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H14BrClF3NO2/c1-21-7-9(15)4-5-19-12(20)8-2-3-11(14)10(6-8)13(16,17)18/h2-3,6,9H,4-5,7H2,1H3,(H,19,20)
InChIKeyZFHJLWRCEDLJIE-UHFFFAOYSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.61
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide 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

4-bromo-N-(3-chloro-4-methoxybutyl)-3-fluorobenzamide
CID 114163209
4-bromo-N-propyl-3-(trifluoromethyl)benzamide
CID 81425842
4-bromo-N-(2-ethoxyethyl)-3-(trifluoromethyl)benzamide
CID 81433232
N-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide
CID 114163276
N-(3-chloro-4-methoxybutyl)-3-hydroxy-4-methoxybenzamide
CID 106244636
4-bromo-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 81433410
4-bromo-N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)benzamide
CID 106306628
N-(3-chloro-4-methoxybutyl)-4-propan-2-ylbenzamide
CID 106244057
4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide
CID 106845802
3,5-dichloro-N-(3-chloro-4-methoxybutyl)benzamide
CID 106244471
N-(3-chloro-4-methoxybutyl)-3-(difluoromethoxy)benzamide
CID 106243639
N-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-3-(trifluoromethyl)benzamide
CID 103819837

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide (CID 106243738) is 4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide is COCC(Cl)CCNC(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide?
The InChIKey is ZFHJLWRCEDLJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClF3NO2/c1-21-7-9(15)4-5-19-12(20)8-2-3-11(14)10(6-8)13(16,17)18/h2-3,6,9H,4-5,7H2,1H3,(H,19,20).
What are the key properties of 4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide?
4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide has a molecular weight of 388.61 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 106243738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).