3-formyl-5-iodo-4-(trifluoromethyl)benzoyl chloride

C9H3ClF3IO2 — CID 171021819

IUPAC3-formyl-5-iodo-4-(trifluoromethyl)benzoyl chloride
SMILESO=Cc1cc(C(=O)Cl)cc(I)c1C(F)(F)F
InChIInChI=1S/C9H3ClF3IO2/c10-8(16)4-1-5(3-15)7(6(14)2-4)9(11,12)13/h1-3H
InChIKeyGQWMKBYLBDSWAG-UHFFFAOYSA-N
MW362.47 g/mol
LogP3.50
Rot. Bonds2

About 3-formyl-5-iodo-4-(trifluoromethyl)benzoyl chloride

3-formyl-5-iodo-4-(trifluoromethyl)benzoyl chloride (PubChem CID 171021819) has the molecular formula C9H3ClF3IO2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-formyl-5-iodo-4-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name3-formyl-5-iodo-4-(trifluoromethyl)benzoyl chloride
PubChem CID171021819
Molecular FormulaC9H3ClF3IO2
Molecular Weight362.47 g/mol
Exact Mass361.88
IUPAC Name3-formyl-5-iodo-4-(trifluoromethyl)benzoyl chloride
SMILESO=Cc1cc(C(=O)Cl)cc(I)c1C(F)(F)F
InChIInChI=1S/C9H3ClF3IO2/c10-8(16)4-1-5(3-15)7(6(14)2-4)9(11,12)13/h1-3H
InChIKeyGQWMKBYLBDSWAG-UHFFFAOYSA-N
XLogP3.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-formyl-4-iodo-2-(trifluoromethyl)benzoyl chloride
CID 171021507
2-formyl-4-iodo-6-(trifluoromethyl)benzoyl chloride
CID 171021154
3-fluoro-5-formyl-4-methoxybenzoyl chloride
CID 163229934
3-formyl-5-nitro-2-(trifluoromethyl)benzoyl chloride
CID 171014775
3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde
CID 171021631
methyl 3-formyl-4-hydroxy-5-iodobenzoate
CID 86251227
2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride
CID 118828279
1-[3-iodo-5-methoxy-4-(trifluoromethyl)phenyl]ethanone
CID 131309524
5-formyl-2-iodo-4-methoxybenzoyl chloride
CID 171015548
5-acetyl-3-nitro-2-(trifluoromethyl)benzaldehyde
CID 171014974
methyl 4-formyl-3-iodobenzoate
CID 131403378
3-formyl-4-methylbenzoyl chloride
CID 162361859

Frequently Asked Questions

What is the IUPAC name of 3-formyl-5-iodo-4-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 3-formyl-5-iodo-4-(trifluoromethyl)benzoyl chloride (CID 171021819) is 3-formyl-5-iodo-4-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 3-formyl-5-iodo-4-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 3-formyl-5-iodo-4-(trifluoromethyl)benzoyl chloride is O=Cc1cc(C(=O)Cl)cc(I)c1C(F)(F)F.
What is the InChIKey of 3-formyl-5-iodo-4-(trifluoromethyl)benzoyl chloride?
The InChIKey is GQWMKBYLBDSWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF3IO2/c10-8(16)4-1-5(3-15)7(6(14)2-4)9(11,12)13/h1-3H.
What are the key properties of 3-formyl-5-iodo-4-(trifluoromethyl)benzoyl chloride?
3-formyl-5-iodo-4-(trifluoromethyl)benzoyl chloride has a molecular weight of 362.47 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-5-iodo-4-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 171021819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).