2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide

C13H15BrF3NO2 — CID 43168090

IUPAC2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
SMILESCC(C)C(Br)C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H15BrF3NO2/c1-8(2)11(14)12(19)18-7-9-3-5-10(6-4-9)20-13(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,18,19)
InChIKeyLOLUMHRIYCBSLW-UHFFFAOYSA-N
MW354.17 g/mol
LogP3.62
Rot. Bonds5

About 2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide

2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide (PubChem CID 43168090) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
PubChem CID43168090
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Name2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
SMILESCC(C)C(Br)C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H15BrF3NO2/c1-8(2)11(14)12(19)18-7-9-3-5-10(6-4-9)20-13(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,18,19)
InChIKeyLOLUMHRIYCBSLW-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 61260128
3-(ethylamino)-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 62838028
2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 24695966
2-amino-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 61258507
(2R)-2-amino-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 54757279
2-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 61258868
2-(4-fluorophenoxy)-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 46420429
3-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 61258869
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373431
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
N-[(4-acetamidophenyl)methyl]-2-bromo-3-methylbutanamide
CID 43168094
(2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 120510495

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide?
The IUPAC name of 2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide (CID 43168090) is 2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide.
What is the SMILES notation for 2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide?
The canonical SMILES for 2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide is CC(C)C(Br)C(=O)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide?
The InChIKey is LOLUMHRIYCBSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-8(2)11(14)12(19)18-7-9-3-5-10(6-4-9)20-13(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide?
2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide has a molecular weight of 354.17 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide is sourced from PubChem (CID 43168090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).