2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride

C9H3ClF3NO4 — CID 171015063

IUPAC2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride
SMILESO=Cc1c(C(=O)Cl)cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C9H3ClF3NO4/c10-8(16)5-1-4(14(17)18)2-7(6(5)3-15)9(11,12)13/h1-3H
InChIKeyMOFWGYNNMCEWOQ-UHFFFAOYSA-N
MW281.57 g/mol
LogP2.81
Rot. Bonds3

About 2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride

2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride (PubChem CID 171015063) has the molecular formula C9H3ClF3NO4 and a molecular weight of 281.57 g/mol. Its IUPAC name is 2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride
PubChem CID171015063
Molecular FormulaC9H3ClF3NO4
Molecular Weight281.57 g/mol
Exact Mass280.97
IUPAC Name2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride
SMILESO=Cc1c(C(=O)Cl)cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C9H3ClF3NO4/c10-8(16)5-1-4(14(17)18)2-7(6(5)3-15)9(11,12)13/h1-3H
InChIKeyMOFWGYNNMCEWOQ-UHFFFAOYSA-N
XLogP2.81
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.57
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride (CID 171015063) is 2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride is O=Cc1c(C(=O)Cl)cc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride?
The InChIKey is MOFWGYNNMCEWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF3NO4/c10-8(16)5-1-4(14(17)18)2-7(6(5)3-15)9(11,12)13/h1-3H.
What are the key properties of 2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride?
2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride has a molecular weight of 281.57 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-5-nitro-3-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 171015063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).