2,4,5-trifluoro-3-methylbenzoyl fluoride

C8H4F4O — CID 88700444

IUPAC2,4,5-trifluoro-3-methylbenzoyl fluoride
SMILESCc1c(F)c(F)cc(C(=O)F)c1F
InChIInChI=1S/C8H4F4O/c1-3-6(10)4(8(12)13)2-5(9)7(3)11/h2H,1H3
InChIKeyVMVFKTOESLAGHB-UHFFFAOYSA-N
MW192.11 g/mol
LogP2.52
Rot. Bonds1

About 2,4,5-trifluoro-3-methylbenzoyl fluoride

2,4,5-trifluoro-3-methylbenzoyl fluoride (PubChem CID 88700444) has the molecular formula C8H4F4O and a molecular weight of 192.11 g/mol. Its IUPAC name is 2,4,5-trifluoro-3-methylbenzoyl fluoride.

Molecular Properties

Compound Name2,4,5-trifluoro-3-methylbenzoyl fluoride
PubChem CID88700444
Molecular FormulaC8H4F4O
Molecular Weight192.11 g/mol
Exact Mass192.02
IUPAC Name2,4,5-trifluoro-3-methylbenzoyl fluoride
SMILESCc1c(F)c(F)cc(C(=O)F)c1F
InChIInChI=1S/C8H4F4O/c1-3-6(10)4(8(12)13)2-5(9)7(3)11/h2H,1H3
InChIKeyVMVFKTOESLAGHB-UHFFFAOYSA-N
XLogP2.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.11
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-3-methylbenzoyl fluoride?
The IUPAC name of 2,4,5-trifluoro-3-methylbenzoyl fluoride (CID 88700444) is 2,4,5-trifluoro-3-methylbenzoyl fluoride.
What is the SMILES notation for 2,4,5-trifluoro-3-methylbenzoyl fluoride?
The canonical SMILES for 2,4,5-trifluoro-3-methylbenzoyl fluoride is Cc1c(F)c(F)cc(C(=O)F)c1F.
What is the InChIKey of 2,4,5-trifluoro-3-methylbenzoyl fluoride?
The InChIKey is VMVFKTOESLAGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F4O/c1-3-6(10)4(8(12)13)2-5(9)7(3)11/h2H,1H3.
What are the key properties of 2,4,5-trifluoro-3-methylbenzoyl fluoride?
2,4,5-trifluoro-3-methylbenzoyl fluoride has a molecular weight of 192.11 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-3-methylbenzoyl fluoride is sourced from PubChem (CID 88700444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).