N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]acetamide

C9H6BrF3N2O3 — CID 18526434

IUPACN-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6BrF3N2O3/c1-4(16)14-8-6(10)2-5(9(11,12)13)3-7(8)15(17)18/h2-3H,1H3,(H,14,16)
InChIKeyKMBIXRKDXWCYIP-UHFFFAOYSA-N
MW327.06 g/mol
LogP3.33
Rot. Bonds2

About N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]acetamide

N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 18526434) has the molecular formula C9H6BrF3N2O3 and a molecular weight of 327.06 g/mol. Its IUPAC name is N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID18526434
Molecular FormulaC9H6BrF3N2O3
Molecular Weight327.06 g/mol
Exact Mass325.95
IUPAC NameN-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)Nc1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H6BrF3N2O3/c1-4(16)14-8-6(10)2-5(9(11,12)13)3-7(8)15(17)18/h2-3H,1H3,(H,14,16)
InChIKeyKMBIXRKDXWCYIP-UHFFFAOYSA-N
XLogP3.33
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.06
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]acetamide (CID 18526434) is N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]acetamide is CC(=O)Nc1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KMBIXRKDXWCYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2O3/c1-4(16)14-8-6(10)2-5(9(11,12)13)3-7(8)15(17)18/h2-3H,1H3,(H,14,16).
What are the key properties of N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]acetamide?
N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 327.06 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 18526434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).