2,2,3,3,4,4,4-heptafluorobutanoyl 3-methoxybenzoate

C12H7F7O4 — CID 91714996

IUPAC2,2,3,3,4,4,4-heptafluorobutanoyl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H7F7O4/c1-22-7-4-2-3-6(5-7)8(20)23-9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3
InChIKeyZUCOGGXFGAWLCO-UHFFFAOYSA-N
MW348.17 g/mol
LogP3.21
Rot. Bonds4

About 2,2,3,3,4,4,4-heptafluorobutanoyl 3-methoxybenzoate

2,2,3,3,4,4,4-heptafluorobutanoyl 3-methoxybenzoate (PubChem CID 91714996) has the molecular formula C12H7F7O4 and a molecular weight of 348.17 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutanoyl 3-methoxybenzoate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutanoyl 3-methoxybenzoate
PubChem CID91714996
Molecular FormulaC12H7F7O4
Molecular Weight348.17 g/mol
Exact Mass348.02
IUPAC Name2,2,3,3,4,4,4-heptafluorobutanoyl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H7F7O4/c1-22-7-4-2-3-6(5-7)8(20)23-9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3
InChIKeyZUCOGGXFGAWLCO-UHFFFAOYSA-N
XLogP3.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-Phenoxybenzoic acid
CID 19539
3-Methoxybenzoic Acid
CID 11461
3-Methoxybenzaldehyde
CID 11569
4-Fluoro-3-phenoxybenzoic acid
CID 157032
3-Methoxyacetophenone
CID 11460
3-Ethoxybenzoic acid
CID 12126
3-Propoxybenzoic acid
CID 586799
Cresentyl
CID 69193
4-Methyl-m-anisic acid
CID 81579
Methyl 3-Hydroxybenzoate
CID 88068
3-Acetylphenyl benzoate
CID 266111
3-Isopropoxybenzoic acid
CID 586709

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutanoyl 3-methoxybenzoate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutanoyl 3-methoxybenzoate (CID 91714996) is 2,2,3,3,4,4,4-heptafluorobutanoyl 3-methoxybenzoate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutanoyl 3-methoxybenzoate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutanoyl 3-methoxybenzoate is COc1cccc(C(=O)OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutanoyl 3-methoxybenzoate?
The InChIKey is ZUCOGGXFGAWLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F7O4/c1-22-7-4-2-3-6(5-7)8(20)23-9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutanoyl 3-methoxybenzoate?
2,2,3,3,4,4,4-heptafluorobutanoyl 3-methoxybenzoate has a molecular weight of 348.17 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutanoyl 3-methoxybenzoate is sourced from PubChem (CID 91714996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).