N-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide

C12H12BrF3N2O2 — CID 81449301

IUPACN-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide
SMILESNC(=O)CCCNC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H12BrF3N2O2/c13-9-4-3-7(6-8(9)12(14,15)16)11(20)18-5-1-2-10(17)19/h3-4,6H,1-2,5H2,(H2,17,19)(H,18,20)
InChIKeyAQPJXOZEFPMMQG-UHFFFAOYSA-N
MW353.14 g/mol
LogP2.46
Rot. Bonds5

About N-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide

N-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide (PubChem CID 81449301) has the molecular formula C12H12BrF3N2O2 and a molecular weight of 353.14 g/mol. Its IUPAC name is N-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide
PubChem CID81449301
Molecular FormulaC12H12BrF3N2O2
Molecular Weight353.14 g/mol
Exact Mass352.00
IUPAC NameN-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide
SMILESNC(=O)CCCNC(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H12BrF3N2O2/c13-9-4-3-7(6-8(9)12(14,15)16)11(20)18-5-1-2-10(17)19/h3-4,6H,1-2,5H2,(H2,17,19)(H,18,20)
InChIKeyAQPJXOZEFPMMQG-UHFFFAOYSA-N
XLogP2.46
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide
CID 106845802
N-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-3-(trifluoromethyl)benzamide
CID 103819837
4-bromo-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 81433410
4-bromo-N-propyl-3-(trifluoromethyl)benzamide
CID 81425842
N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide
CID 79466852
4-bromo-N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)benzamide
CID 106306628
N-(5-amino-5-oxopentyl)-4-bromo-3-methylbenzamide
CID 103896326
4-bromo-N-(2-ethoxyethyl)-3-(trifluoromethyl)benzamide
CID 81433232
4-bromo-3-hydroxy-N-(4,4,4-trifluorobutyl)benzamide
CID 103873578
4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide
CID 115866905
N-[2-(carbamoylamino)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 78993906
N-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide
CID 118973559

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide (CID 81449301) is N-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide is NC(=O)CCCNC(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of N-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide?
The InChIKey is AQPJXOZEFPMMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O2/c13-9-4-3-7(6-8(9)12(14,15)16)11(20)18-5-1-2-10(17)19/h3-4,6H,1-2,5H2,(H2,17,19)(H,18,20).
What are the key properties of N-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide?
N-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide has a molecular weight of 353.14 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 81449301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).