N-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]acetamide

C9H6BrF3N2O4 — CID 69219566

IUPACN-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]acetamide
SMILESCC(=O)Nc1cc(Br)c(OC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6BrF3N2O4/c1-4(16)14-6-2-5(10)8(19-9(11,12)13)3-7(6)15(17)18/h2-3H,1H3,(H,14,16)
InChIKeyVZOCPGMDTZFNKH-UHFFFAOYSA-N
MW343.06 g/mol
LogP3.21
Rot. Bonds3

About N-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]acetamide

N-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 69219566) has the molecular formula C9H6BrF3N2O4 and a molecular weight of 343.06 g/mol. Its IUPAC name is N-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]acetamide
PubChem CID69219566
Molecular FormulaC9H6BrF3N2O4
Molecular Weight343.06 g/mol
Exact Mass341.95
IUPAC NameN-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]acetamide
SMILESCC(=O)Nc1cc(Br)c(OC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6BrF3N2O4/c1-4(16)14-6-2-5(10)8(19-9(11,12)13)3-7(6)15(17)18/h2-3H,1H3,(H,14,16)
InChIKeyVZOCPGMDTZFNKH-UHFFFAOYSA-N
XLogP3.21
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.06
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]acetamide (CID 69219566) is N-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]acetamide is CC(=O)Nc1cc(Br)c(OC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is VZOCPGMDTZFNKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2O4/c1-4(16)14-6-2-5(10)8(19-9(11,12)13)3-7(6)15(17)18/h2-3H,1H3,(H,14,16).
What are the key properties of N-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]acetamide?
N-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 343.06 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-bromo-2-nitro-4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 69219566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).