4-tert-butyl-5-ethenyl-2-fluorobenzoyl chloride

C13H14ClFO — CID 87623882

IUPAC4-tert-butyl-5-ethenyl-2-fluorobenzoyl chloride
SMILESC=Cc1cc(C(=O)Cl)c(F)cc1C(C)(C)C
InChIInChI=1S/C13H14ClFO/c1-5-8-6-9(12(14)16)11(15)7-10(8)13(2,3)4/h5-7H,1H2,2-4H3
InChIKeyCSKVQPAGAYYXLJ-UHFFFAOYSA-N
MW240.70 g/mol
LogP4.15
Rot. Bonds2

About 4-tert-butyl-5-ethenyl-2-fluorobenzoyl chloride

4-tert-butyl-5-ethenyl-2-fluorobenzoyl chloride (PubChem CID 87623882) has the molecular formula C13H14ClFO and a molecular weight of 240.70 g/mol. Its IUPAC name is 4-tert-butyl-5-ethenyl-2-fluorobenzoyl chloride.

Molecular Properties

Compound Name4-tert-butyl-5-ethenyl-2-fluorobenzoyl chloride
PubChem CID87623882
Molecular FormulaC13H14ClFO
Molecular Weight240.70 g/mol
Exact Mass240.07
IUPAC Name4-tert-butyl-5-ethenyl-2-fluorobenzoyl chloride
SMILESC=Cc1cc(C(=O)Cl)c(F)cc1C(C)(C)C
InChIInChI=1S/C13H14ClFO/c1-5-8-6-9(12(14)16)11(15)7-10(8)13(2,3)4/h5-7H,1H2,2-4H3
InChIKeyCSKVQPAGAYYXLJ-UHFFFAOYSA-N
XLogP4.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.70
LogP ≤ 54.15
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 4-tert-butyl-5-ethenyl-2-fluorobenzoyl chloride?
The IUPAC name of 4-tert-butyl-5-ethenyl-2-fluorobenzoyl chloride (CID 87623882) is 4-tert-butyl-5-ethenyl-2-fluorobenzoyl chloride.
What is the SMILES notation for 4-tert-butyl-5-ethenyl-2-fluorobenzoyl chloride?
The canonical SMILES for 4-tert-butyl-5-ethenyl-2-fluorobenzoyl chloride is C=Cc1cc(C(=O)Cl)c(F)cc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-ethenyl-2-fluorobenzoyl chloride?
The InChIKey is CSKVQPAGAYYXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO/c1-5-8-6-9(12(14)16)11(15)7-10(8)13(2,3)4/h5-7H,1H2,2-4H3.
What are the key properties of 4-tert-butyl-5-ethenyl-2-fluorobenzoyl chloride?
4-tert-butyl-5-ethenyl-2-fluorobenzoyl chloride has a molecular weight of 240.70 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-ethenyl-2-fluorobenzoyl chloride is sourced from PubChem (CID 87623882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).