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

C15H7ClF6O — CID 134617336

IUPAC3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzoyl chloride
SMILESO=C(Cl)c1ccc(-c2ccccc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C15H7ClF6O/c16-13(23)8-5-6-10(12(7-8)15(20,21)22)9-3-1-2-4-11(9)14(17,18)19/h1-7H
InChIKeyCQZITHCFEITMJI-UHFFFAOYSA-N
MW352.66 g/mol
LogP5.77
Rot. Bonds2

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

3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzoyl chloride (PubChem CID 134617336) has the molecular formula C15H7ClF6O and a molecular weight of 352.66 g/mol. Its IUPAC name is 3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzoyl chloride.

Molecular Properties

Compound Name3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzoyl chloride
PubChem CID134617336
Molecular FormulaC15H7ClF6O
Molecular Weight352.66 g/mol
Exact Mass352.01
IUPAC Name3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzoyl chloride
SMILESO=C(Cl)c1ccc(-c2ccccc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C15H7ClF6O/c16-13(23)8-5-6-10(12(7-8)15(20,21)22)9-3-1-2-4-11(9)14(17,18)19/h1-7H
InChIKeyCQZITHCFEITMJI-UHFFFAOYSA-N
XLogP5.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.66
LogP ≤ 55.77
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-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzoyl chloride?
The IUPAC name of 3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzoyl chloride (CID 134617336) is 3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzoyl chloride.
What is the SMILES notation for 3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzoyl chloride?
The canonical SMILES for 3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzoyl chloride is O=C(Cl)c1ccc(-c2ccccc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzoyl chloride?
The InChIKey is CQZITHCFEITMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF6O/c16-13(23)8-5-6-10(12(7-8)15(20,21)22)9-3-1-2-4-11(9)14(17,18)19/h1-7H.
What are the key properties of 3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzoyl chloride?
3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzoyl chloride has a molecular weight of 352.66 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-4-[2-(trifluoromethyl)phenyl]benzoyl chloride is sourced from PubChem (CID 134617336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).