2,4-bis(trifluoromethyl)benzoyl chloride

C9H3ClF6O — CID 2736126

IUPAC2,4-bis(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H3ClF6O/c10-7(17)5-2-1-4(8(11,12)13)3-6(5)9(14,15)16/h1-3H
InChIKeyTZXHEDOCQVTEPT-UHFFFAOYSA-N
MW276.56 g/mol
LogP4.10
Rot. Bonds1

About 2,4-bis(trifluoromethyl)benzoyl chloride

2,4-bis(trifluoromethyl)benzoyl chloride (PubChem CID 2736126) has the molecular formula C9H3ClF6O and a molecular weight of 276.56 g/mol. Its IUPAC name is 2,4-bis(trifluoromethyl)benzoyl chloride.

Molecular Properties

Compound Name2,4-bis(trifluoromethyl)benzoyl chloride
PubChem CID2736126
Molecular FormulaC9H3ClF6O
Molecular Weight276.56 g/mol
Exact Mass275.98
IUPAC Name2,4-bis(trifluoromethyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H3ClF6O/c10-7(17)5-2-1-4(8(11,12)13)3-6(5)9(14,15)16/h1-3H
InChIKeyTZXHEDOCQVTEPT-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.56
LogP ≤ 54.10
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 2,4-bis(trifluoromethyl)benzoyl chloride?
The IUPAC name of 2,4-bis(trifluoromethyl)benzoyl chloride (CID 2736126) is 2,4-bis(trifluoromethyl)benzoyl chloride.
What is the SMILES notation for 2,4-bis(trifluoromethyl)benzoyl chloride?
The canonical SMILES for 2,4-bis(trifluoromethyl)benzoyl chloride is O=C(Cl)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2,4-bis(trifluoromethyl)benzoyl chloride?
The InChIKey is TZXHEDOCQVTEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF6O/c10-7(17)5-2-1-4(8(11,12)13)3-6(5)9(14,15)16/h1-3H.
What are the key properties of 2,4-bis(trifluoromethyl)benzoyl chloride?
2,4-bis(trifluoromethyl)benzoyl chloride has a molecular weight of 276.56 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(trifluoromethyl)benzoyl chloride is sourced from PubChem (CID 2736126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).