2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone

C9H5BrF3NO4 — CID 171028730

IUPAC2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CBr)c1ccc(OC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5BrF3NO4/c10-4-8(15)6-2-1-5(18-9(11,12)13)3-7(6)14(16)17/h1-3H,4H2
InChIKeyZZMLTBIKSKYCBD-UHFFFAOYSA-N
MW328.04 g/mol
LogP3.07
Rot. Bonds4

About 2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone

2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 171028730) has the molecular formula C9H5BrF3NO4 and a molecular weight of 328.04 g/mol. Its IUPAC name is 2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
PubChem CID171028730
Molecular FormulaC9H5BrF3NO4
Molecular Weight328.04 g/mol
Exact Mass326.94
IUPAC Name2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
SMILESO=C(CBr)c1ccc(OC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C9H5BrF3NO4/c10-4-8(15)6-2-1-5(18-9(11,12)13)3-7(6)14(16)17/h1-3H,4H2
InChIKeyZZMLTBIKSKYCBD-UHFFFAOYSA-N
XLogP3.07
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.04
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028738
2-bromo-1-[2-chloro-5-(trifluoromethoxy)phenyl]ethanone
CID 171028846
[2-nitro-4-(trifluoromethoxy)phenyl]methanol
CID 171028713
2-[2-nitro-4-(trifluoromethoxy)phenyl]-3-phenylprop-2-enoic acid
CID 69448159
2-hydroxy-2-[2-nitro-4-(trifluoromethoxy)phenyl]acetic acid
CID 134656084
N-methyl-2-nitro-5-(trifluoromethoxy)benzamide
CID 157375550
[2-nitro-4-(trifluoromethoxy)phenyl]hydrazine
CID 118835724
2-amino-4-(trifluoromethoxy)phenol;2-nitro-4-(trifluoromethoxy)phenol
CID 159552146
2-cyano-N-[2-nitro-4-(trifluoromethoxy)phenyl]acetamide
CID 168520063
3-bromo-1-[2-chloro-4-(trifluoromethoxy)phenyl]propan-1-one
CID 134625193
3-bromo-1-[4-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624915
2-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone (CID 171028730) is 2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone is O=C(CBr)c1ccc(OC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is ZZMLTBIKSKYCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3NO4/c10-4-8(15)6-2-1-5(18-9(11,12)13)3-7(6)14(16)17/h1-3H,4H2.
What are the key properties of 2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone?
2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 328.04 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 171028730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).