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

C12H13BrF3NO — CID 67240912

IUPACN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H13BrF3NO/c1-2-3-11(18)17-7-8-4-5-9(13)6-10(8)12(14,15)16/h4-6H,2-3,7H2,1H3,(H,17,18)
InChIKeyARKLFWRDCAGOOS-UHFFFAOYSA-N
MW324.14 g/mol
LogP3.88
Rot. Bonds4

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

N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 67240912) has the molecular formula C12H13BrF3NO and a molecular weight of 324.14 g/mol. Its IUPAC name is N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID67240912
Molecular FormulaC12H13BrF3NO
Molecular Weight324.14 g/mol
Exact Mass323.01
IUPAC NameN-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H13BrF3NO/c1-2-3-11(18)17-7-8-4-5-9(13)6-10(8)12(14,15)16/h4-6H,2-3,7H2,1H3,(H,17,18)
InChIKeyARKLFWRDCAGOOS-UHFFFAOYSA-N
XLogP3.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide 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-(2-bromobenzyl)acetamide
CID 2824953
N-[(1R)-1-(4-bromophenyl)ethyl]-3,3-difluoro-1-methylcyclobutane-1-carboxamide
CID 69471397
Acetamide, N-(p-bromobenzyl)-2-fluoro-
CID 198020
N-[(1R)-1-(4-bromophenyl)ethyl]cyclobutanecarboxamide
CID 800130
N-[3-(3-bromophenyl)propyl]propanamide
CID 10563944
N-[3-(3-bromophenyl)propyl]butanamide
CID 10589086
(9Z,12Z)-N-[1-(4-bromophenyl)ethyl]octadeca-9,12-dienamide
CID 162673441
N-[1-(4-bromophenyl)ethyl]cyclopentanecarboxamide
CID 2918793
N-[1-(4-bromophenyl)ethyl]cyclobutanecarboxamide
CID 2918642
N-(4-Bromobenzyl)Acrylamide
CID 57251115
N-(3-bromobenzyl)-2,2-dimethylbutanamide
CID 62679367
N-[(4-bromophenyl)methyl]-2,2,2-trifluoroacetamide
CID 556297

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide (CID 67240912) is N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide is CCCC(=O)NCc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is ARKLFWRDCAGOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO/c1-2-3-11(18)17-7-8-4-5-9(13)6-10(8)12(14,15)16/h4-6H,2-3,7H2,1H3,(H,17,18).
What are the key properties of N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide?
N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 324.14 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 67240912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).