[3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate

C12H7F7O3 — CID 146010600

IUPAC[3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H7F7O3/c1-6(20)22-8-4-2-3-7(5-8)9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3
InChIKeyRNUUBIYLVBXYCB-UHFFFAOYSA-N
MW332.17 g/mol
LogP3.63
Rot. Bonds4

About [3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate

[3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate (PubChem CID 146010600) has the molecular formula C12H7F7O3 and a molecular weight of 332.17 g/mol. Its IUPAC name is [3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate.

Molecular Properties

Compound Name[3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate
PubChem CID146010600
Molecular FormulaC12H7F7O3
Molecular Weight332.17 g/mol
Exact Mass332.03
IUPAC Name[3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H7F7O3/c1-6(20)22-8-4-2-3-7(5-8)9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3
InChIKeyRNUUBIYLVBXYCB-UHFFFAOYSA-N
XLogP3.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 53.63
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

[3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate
CID 146010595
1-(3-ethoxyphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146006516
2,2,3,3,4,4,5,5,5-nonafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-one
CID 146009194
[3-(trifluoromethoxy)phenyl] acetate
CID 20717735
methyl 3-acetyloxybenzoate
CID 577969
[3-[2-(trifluoromethyl)benzoyl]phenyl] acetate
CID 24722930
(3-carbamothioylphenyl) acetate
CID 97046721
2,2,3,3,4,4,5,5,5-nonafluoro-1-(3-fluorophenyl)pentan-1-one
CID 146007001
[3-(2-bromoacetyl)phenyl] acetate
CID 23289276
[3-(3,4-difluorobenzoyl)phenyl] acetate
CID 24722970
[3-[(E)-1-phenylprop-1-en-2-yl]phenyl] acetate
CID 132605863
[3-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptan-2-yl)phenyl] acetate
CID 156763880

Frequently Asked Questions

What is the IUPAC name of [3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate?
The IUPAC name of [3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate (CID 146010600) is [3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate.
What is the SMILES notation for [3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate?
The canonical SMILES for [3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate is CC(=O)Oc1cccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of [3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate?
The InChIKey is RNUUBIYLVBXYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F7O3/c1-6(20)22-8-4-2-3-7(5-8)9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3.
What are the key properties of [3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate?
[3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate has a molecular weight of 332.17 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate is sourced from PubChem (CID 146010600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).