phenyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate

C17H15F7O5 — CID 163433946

IUPACphenyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate
SMILESC=CC(=O)OC(OCCC(F)(F)C(C)(F)F)(C(=O)Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H15F7O5/c1-3-12(25)29-16(17(22,23)24,13(26)28-11-7-5-4-6-8-11)27-10-9-15(20,21)14(2,18)19/h3-8H,1,9-10H2,2H3
InChIKeyASWGAIWHRULRGP-UHFFFAOYSA-N
MW432.29 g/mol
LogP4.28
Rot. Bonds9

About phenyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate

phenyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate (PubChem CID 163433946) has the molecular formula C17H15F7O5 and a molecular weight of 432.29 g/mol. Its IUPAC name is phenyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate.

Molecular Properties

Compound Namephenyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate
PubChem CID163433946
Molecular FormulaC17H15F7O5
Molecular Weight432.29 g/mol
Exact Mass432.08
IUPAC Namephenyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate
SMILESC=CC(=O)OC(OCCC(F)(F)C(C)(F)F)(C(=O)Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H15F7O5/c1-3-12(25)29-16(17(22,23)24,13(26)28-11-7-5-4-6-8-11)27-10-9-15(20,21)14(2,18)19/h3-8H,1,9-10H2,2H3
InChIKeyASWGAIWHRULRGP-UHFFFAOYSA-N
XLogP4.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-3-phenoxy-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate
CID 140614486
tert-butyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)propanoate
CID 88552012
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyhexane-1-sulfonate
CID 140614408
1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-3-oxo-3-phenoxy-2-[2-(trifluoromethyl)prop-2-enoyloxy]propan-2-yl]oxypentane-1-sulfonate
CID 140614035
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-oxo-3-(2-oxopropoxy)-2-prop-2-enoyloxypropan-2-yl]oxybutane-1-sulfonate
CID 140614740
1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-oxo-4-phenyl-2-prop-2-enoyloxybutan-2-yl)oxyhexane-1-sulfonic acid
CID 161369056
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-3-(4-methylphenoxy)-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid
CID 161290939
1,1,2,2-tetrafluoro-6-(1,1,1-trifluoro-3-methoxy-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxyhexane-1-sulfonate
CID 140613951
1,1-difluoro-2-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-phenoxypropan-2-yl]oxyethanesulfonate
CID 140614264
[1,1,1-trifluoro-3-oxo-2-(5,5,6,6-tetrafluoro-6-sulfanylhexoxy)-3-[4-(trifluoromethyl)phenoxy]propan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 88552045
5-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 140614440
6-(3-ethoxy-1,1,1-trifluoro-3-oxo-2-prop-2-enoyloxypropan-2-yl)oxy-1,1,2,2-tetrafluorohexane-1-sulfonic acid
CID 140614582

Frequently Asked Questions

What is the IUPAC name of phenyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate?
The IUPAC name of phenyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate (CID 163433946) is phenyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate.
What is the SMILES notation for phenyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate?
The canonical SMILES for phenyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate is C=CC(=O)OC(OCCC(F)(F)C(C)(F)F)(C(=O)Oc1ccccc1)C(F)(F)F.
What is the InChIKey of phenyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate?
The InChIKey is ASWGAIWHRULRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F7O5/c1-3-12(25)29-16(17(22,23)24,13(26)28-11-7-5-4-6-8-11)27-10-9-15(20,21)14(2,18)19/h3-8H,1,9-10H2,2H3.
What are the key properties of phenyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate?
phenyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate has a molecular weight of 432.29 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3,3,3-trifluoro-2-prop-2-enoyloxy-2-(3,3,4,4-tetrafluoropentoxy)propanoate is sourced from PubChem (CID 163433946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).