2-formyl-6-methyl-4-(trifluoromethyl)benzoyl chloride

C10H6ClF3O2 — CID 171015011

IUPAC2-formyl-6-methyl-4-(trifluoromethyl)benzoyl chloride
SMILESCc1cc(C(F)(F)F)cc(C=O)c1C(=O)Cl
InChIInChI=1S/C10H6ClF3O2/c1-5-2-7(10(12,13)14)3-6(4-15)8(5)9(11)16/h2-4H,1H3
InChIKeyWHXLHJXHWQZBCM-UHFFFAOYSA-N
MW250.60 g/mol
LogP3.21
Rot. Bonds2

About 2-formyl-6-methyl-4-(trifluoromethyl)benzoyl chloride

2-formyl-6-methyl-4-(trifluoromethyl)benzoyl chloride (PubChem CID 171015011) has the molecular formula C10H6ClF3O2 and a molecular weight of 250.60 g/mol. Its IUPAC name is 2-formyl-6-methyl-4-(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2-formyl-6-methyl-4-(trifluoromethyl)benzoyl chloride
PubChem CID171015011
Molecular FormulaC10H6ClF3O2
Molecular Weight250.60 g/mol
Exact Mass250.00
IUPAC Name2-formyl-6-methyl-4-(trifluoromethyl)benzoyl chloride
SMILESCc1cc(C(F)(F)F)cc(C=O)c1C(=O)Cl
InChIInChI=1S/C10H6ClF3O2/c1-5-2-7(10(12,13)14)3-6(4-15)8(5)9(11)16/h2-4H,1H3
InChIKeyWHXLHJXHWQZBCM-UHFFFAOYSA-N
XLogP3.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.60
LogP ≤ 53.21
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'}

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Related Compounds

2-formyl-6-methyl-4-(trifluoromethyl)benzamide
CID 171015102
2,3-dimethyl-5-(trifluoromethyl)benzaldehyde
CID 162568295
2,6-dimethyl-4-(trifluoromethyl)benzoic acid
CID 58167769
2-acetyl-3-bromo-5-(trifluoromethyl)benzaldehyde
CID 171004707
2-formyl-4-iodo-6-(trifluoromethyl)benzoyl chloride
CID 171021154
2-methyl-4-(trifluoromethyl)benzaldehyde
CID 23340632
4-[2-(4-carboxy-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2,6-dimethylbenzoic acid
CID 129167026
3-formyl-2,5-bis(trifluoromethyl)benzamide
CID 134638769
2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride
CID 118828279
[2-formyl-4-(trifluoromethyl)phenyl]boronic acid
CID 53216333
2-(2-chloroacetyl)-5-methyl-3-(trifluoromethyl)benzaldehyde
CID 171014687
3-(2-chloroacetyl)-2-iodo-5-(trifluoromethyl)benzaldehyde
CID 171021276

Frequently Asked Questions

What is the IUPAC name of 2-formyl-6-methyl-4-(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2-formyl-6-methyl-4-(trifluoromethyl)benzoyl chloride (CID 171015011) is 2-formyl-6-methyl-4-(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2-formyl-6-methyl-4-(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2-formyl-6-methyl-4-(trifluoromethyl)benzoyl chloride is Cc1cc(C(F)(F)F)cc(C=O)c1C(=O)Cl.
What is the InChIKey of 2-formyl-6-methyl-4-(trifluoromethyl)benzoyl chloride?
The InChIKey is WHXLHJXHWQZBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3O2/c1-5-2-7(10(12,13)14)3-6(4-15)8(5)9(11)16/h2-4H,1H3.
What are the key properties of 2-formyl-6-methyl-4-(trifluoromethyl)benzoyl chloride?
2-formyl-6-methyl-4-(trifluoromethyl)benzoyl chloride has a molecular weight of 250.60 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-6-methyl-4-(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 171015011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).