4-bromo-2-methoxy-N-(2,2,2-trifluoroethoxy)benzamide

C10H9BrF3NO3 — CID 81339730

IUPAC4-bromo-2-methoxy-N-(2,2,2-trifluoroethoxy)benzamide
SMILESCOc1cc(Br)ccc1C(=O)NOCC(F)(F)F
InChIInChI=1S/C10H9BrF3NO3/c1-17-8-4-6(11)2-3-7(8)9(16)15-18-5-10(12,13)14/h2-4H,5H2,1H3,(H,15,16)
InChIKeyHDPYXHSAIFMXEJ-UHFFFAOYSA-N
MW328.08 g/mol
LogP2.68
Rot. Bonds4

About 4-bromo-2-methoxy-N-(2,2,2-trifluoroethoxy)benzamide

4-bromo-2-methoxy-N-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 81339730) has the molecular formula C10H9BrF3NO3 and a molecular weight of 328.08 g/mol. Its IUPAC name is 4-bromo-2-methoxy-N-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound Name4-bromo-2-methoxy-N-(2,2,2-trifluoroethoxy)benzamide
PubChem CID81339730
Molecular FormulaC10H9BrF3NO3
Molecular Weight328.08 g/mol
Exact Mass326.97
IUPAC Name4-bromo-2-methoxy-N-(2,2,2-trifluoroethoxy)benzamide
SMILESCOc1cc(Br)ccc1C(=O)NOCC(F)(F)F
InChIInChI=1S/C10H9BrF3NO3/c1-17-8-4-6(11)2-3-7(8)9(16)15-18-5-10(12,13)14/h2-4H,5H2,1H3,(H,15,16)
InChIKeyHDPYXHSAIFMXEJ-UHFFFAOYSA-N
XLogP2.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.08
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-dibromo-N-(2,2,2-trifluoroethoxy)benzamide
CID 114374002
4-bromo-2-methoxy-N-(2-methylpropoxy)benzamide
CID 115409622
5-bromo-2-hydroxy-N-(2,2,2-trifluoroethoxy)benzamide
CID 103793439
[(4-bromo-2-methoxybenzoyl)amino]urea
CID 115370230
N-(2-amino-2-methylpropyl)-4-bromo-2-methoxybenzamide
CID 81482472
[(4-bromo-2-methoxybenzoyl)amino] 2,2-dimethylpropanoate
CID 146273207
4-bromo-2-methoxy-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 103726237
4-bromo-2-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 78987462
4-bromo-2-methoxy-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 115369210
N-acetyl-4-bromo-2-methoxybenzamide
CID 115369201
4-bromo-N-(2-bromoethyl)-2-methoxybenzamide
CID 115369513
4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methoxybenzamide
CID 107865880

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-N-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of 4-bromo-2-methoxy-N-(2,2,2-trifluoroethoxy)benzamide (CID 81339730) is 4-bromo-2-methoxy-N-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for 4-bromo-2-methoxy-N-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for 4-bromo-2-methoxy-N-(2,2,2-trifluoroethoxy)benzamide is COc1cc(Br)ccc1C(=O)NOCC(F)(F)F.
What is the InChIKey of 4-bromo-2-methoxy-N-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is HDPYXHSAIFMXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO3/c1-17-8-4-6(11)2-3-7(8)9(16)15-18-5-10(12,13)14/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 4-bromo-2-methoxy-N-(2,2,2-trifluoroethoxy)benzamide?
4-bromo-2-methoxy-N-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 328.08 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-N-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 81339730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).