2,6-difluoro-3,4,5-tris(trifluoromethyl)benzoyl chloride

C10ClF11O — CID 141293558

IUPAC2,6-difluoro-3,4,5-tris(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1c(F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1F
InChIInChI=1S/C10ClF11O/c11-7(23)1-5(12)3(9(17,18)19)2(8(14,15)16)4(6(1)13)10(20,21)22
InChIKeyCEIUDQCNIQDACF-UHFFFAOYSA-N
MW380.54 g/mol
LogP5.40
Rot. Bonds1

About 2,6-difluoro-3,4,5-tris(trifluoromethyl)benzoyl chloride

2,6-difluoro-3,4,5-tris(trifluoromethyl)benzoyl chloride (PubChem CID 141293558) has the molecular formula C10ClF11O and a molecular weight of 380.54 g/mol. Its IUPAC name is 2,6-difluoro-3,4,5-tris(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2,6-difluoro-3,4,5-tris(trifluoromethyl)benzoyl chloride
PubChem CID141293558
Molecular FormulaC10ClF11O
Molecular Weight380.54 g/mol
Exact Mass379.95
IUPAC Name2,6-difluoro-3,4,5-tris(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1c(F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1F
InChIInChI=1S/C10ClF11O/c11-7(23)1-5(12)3(9(17,18)19)2(8(14,15)16)4(6(1)13)10(20,21)22
InChIKeyCEIUDQCNIQDACF-UHFFFAOYSA-N
XLogP5.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.54
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,6-difluoro-3,4,5-tris(trifluoromethyl)benzoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3,4,5-tris(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2,6-difluoro-3,4,5-tris(trifluoromethyl)benzoyl chloride (CID 141293558) is 2,6-difluoro-3,4,5-tris(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2,6-difluoro-3,4,5-tris(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2,6-difluoro-3,4,5-tris(trifluoromethyl)benzoyl chloride is O=C(Cl)c1c(F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1F.
What is the InChIKey of 2,6-difluoro-3,4,5-tris(trifluoromethyl)benzoyl chloride?
The InChIKey is CEIUDQCNIQDACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10ClF11O/c11-7(23)1-5(12)3(9(17,18)19)2(8(14,15)16)4(6(1)13)10(20,21)22.
What are the key properties of 2,6-difluoro-3,4,5-tris(trifluoromethyl)benzoyl chloride?
2,6-difluoro-3,4,5-tris(trifluoromethyl)benzoyl chloride has a molecular weight of 380.54 g/mol, XLogP of 5.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3,4,5-tris(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 141293558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).