2-formyl-6-(trifluoromethoxy)benzoyl chloride

C9H4ClF3O3 — CID 170998157

IUPAC2-formyl-6-(trifluoromethoxy)benzoyl chloride
SMILESO=Cc1cccc(OC(F)(F)F)c1C(=O)Cl
InChIInChI=1S/C9H4ClF3O3/c10-8(15)7-5(4-14)2-1-3-6(7)16-9(11,12)13/h1-4H
InChIKeySMOKOXDFWIQBRT-UHFFFAOYSA-N
MW252.58 g/mol
LogP2.78
Rot. Bonds3

About 2-formyl-6-(trifluoromethoxy)benzoyl chloride

2-formyl-6-(trifluoromethoxy)benzoyl chloride (PubChem CID 170998157) has the molecular formula C9H4ClF3O3 and a molecular weight of 252.58 g/mol. Its IUPAC name is 2-formyl-6-(trifluoromethoxy)benzoyl chloride.

Molecular Properties

Compound Name2-formyl-6-(trifluoromethoxy)benzoyl chloride
PubChem CID170998157
Molecular FormulaC9H4ClF3O3
Molecular Weight252.58 g/mol
Exact Mass251.98
IUPAC Name2-formyl-6-(trifluoromethoxy)benzoyl chloride
SMILESO=Cc1cccc(OC(F)(F)F)c1C(=O)Cl
InChIInChI=1S/C9H4ClF3O3/c10-8(15)7-5(4-14)2-1-3-6(7)16-9(11,12)13/h1-4H
InChIKeySMOKOXDFWIQBRT-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.58
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-formyl-6-(trifluoromethoxy)benzoic acid
CID 86042749
2-amino-3-(trifluoromethoxy)benzaldehyde
CID 22649681
2-chloro-4-(trifluoromethoxy)pyridine-3-carbonyl chloride
CID 171029091
ethyl 2-[2-formyl-6-(trifluoromethoxy)phenyl]acetate
CID 170998210
2-prop-2-enyl-3-(trifluoromethoxy)benzaldehyde
CID 87727622
(E)-3-[2-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650054
2-amino-6-(trifluoromethoxy)benzamide
CID 119018163
2-amino-6-(trifluoromethoxy)benzoic acid
CID 11096155
(E)-3-[3-(trifluoromethoxy)-2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 170999480
methyl 2-formyl-6-methoxybenzoate
CID 12730360
2-chloro-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one
CID 134619510
methyl 2-[3-formyl-2-(trifluoromethoxy)phenyl]acetate
CID 170998201

Frequently Asked Questions

What is the IUPAC name of 2-formyl-6-(trifluoromethoxy)benzoyl chloride?
The IUPAC name of 2-formyl-6-(trifluoromethoxy)benzoyl chloride (CID 170998157) is 2-formyl-6-(trifluoromethoxy)benzoyl chloride.
What is the SMILES notation for 2-formyl-6-(trifluoromethoxy)benzoyl chloride?
The canonical SMILES for 2-formyl-6-(trifluoromethoxy)benzoyl chloride is O=Cc1cccc(OC(F)(F)F)c1C(=O)Cl.
What is the InChIKey of 2-formyl-6-(trifluoromethoxy)benzoyl chloride?
The InChIKey is SMOKOXDFWIQBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3O3/c10-8(15)7-5(4-14)2-1-3-6(7)16-9(11,12)13/h1-4H.
What are the key properties of 2-formyl-6-(trifluoromethoxy)benzoyl chloride?
2-formyl-6-(trifluoromethoxy)benzoyl chloride has a molecular weight of 252.58 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-6-(trifluoromethoxy)benzoyl chloride is sourced from PubChem (CID 170998157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).