3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl chloride

C15H10ClF3O — CID 11055639

IUPAC3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl chloride
SMILESCc1cccc(C(=O)Cl)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10ClF3O/c1-9-3-2-4-12(14(16)20)13(9)10-5-7-11(8-6-10)15(17,18)19/h2-8H,1H3
InChIKeyVDXSUEUQROFWMB-UHFFFAOYSA-N
MW298.69 g/mol
LogP5.06
Rot. Bonds2

About 3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl chloride

3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl chloride (PubChem CID 11055639) has the molecular formula C15H10ClF3O and a molecular weight of 298.69 g/mol. Its IUPAC name is 3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl chloride.

Molecular Properties

Compound Name3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl chloride
PubChem CID11055639
Molecular FormulaC15H10ClF3O
Molecular Weight298.69 g/mol
Exact Mass298.04
IUPAC Name3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl chloride
SMILESCc1cccc(C(=O)Cl)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H10ClF3O/c1-9-3-2-4-12(14(16)20)13(9)10-5-7-11(8-6-10)15(17,18)19/h2-8H,1H3
InChIKeyVDXSUEUQROFWMB-UHFFFAOYSA-N
XLogP5.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.69
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl chloride?
The IUPAC name of 3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl chloride (CID 11055639) is 3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl chloride.
What is the SMILES notation for 3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl chloride?
The canonical SMILES for 3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl chloride is Cc1cccc(C(=O)Cl)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl chloride?
The InChIKey is VDXSUEUQROFWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3O/c1-9-3-2-4-12(14(16)20)13(9)10-5-7-11(8-6-10)15(17,18)19/h2-8H,1H3.
What are the key properties of 3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl chloride?
3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl chloride has a molecular weight of 298.69 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl chloride is sourced from PubChem (CID 11055639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).