(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate

C11H7F7O3 — CID 532392

IUPAC(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCOc1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H7F7O3/c1-20-6-2-4-7(5-3-6)21-8(19)9(12,13)10(14,15)11(16,17)18/h2-5H,1H3
InChIKeyMAXXAEQHDYJTRK-UHFFFAOYSA-N
MW320.16 g/mol
LogP3.43
Rot. Bonds4

About (4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate

(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 532392) has the molecular formula C11H7F7O3 and a molecular weight of 320.16 g/mol. Its IUPAC name is (4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID532392
Molecular FormulaC11H7F7O3
Molecular Weight320.16 g/mol
Exact Mass320.03
IUPAC Name(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCOc1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C11H7F7O3/c1-20-6-2-4-7(5-3-6)21-8(19)9(12,13)10(14,15)11(16,17)18/h2-5H,1H3
InChIKeyMAXXAEQHDYJTRK-UHFFFAOYSA-N
XLogP3.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91716679
2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate
CID 91748919
[3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91695236
[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 91744795
[4-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91724395
(3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91742559
(Z)-4,4,5,5,6,6,6-heptafluoro-1-(4-methoxyanilino)hex-1-en-3-one
CID 101356177
[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91745994
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(4-methoxyphenyl)nonanamide
CID 5048807
[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 18728940
(3,5-dimethylphenyl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 71672411
4-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxyphenyl)propan-2-yl]phenol;[4-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyphenyl)propan-2-yl]phenyl] acetate
CID 159467125

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate (CID 532392) is (4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate is COc1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of (4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is MAXXAEQHDYJTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F7O3/c1-20-6-2-4-7(5-3-6)21-8(19)9(12,13)10(14,15)11(16,17)18/h2-5H,1H3.
What are the key properties of (4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 320.16 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 532392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).