propane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate

C12H14F4O2 — CID 145302022

IUPACpropane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate
SMILESCC(=O)Oc1c(C)c(F)c(F)c(F)c1F.CCC
InChIInChI=1S/C9H6F4O2.C3H8/c1-3-5(10)6(11)7(12)8(13)9(3)15-4(2)14;1-3-2/h1-2H3;3H2,1-2H3
InChIKeyUKMMZEFDPWKJLS-UHFFFAOYSA-N
MW266.23 g/mol
LogP3.89
Rot. Bonds1

About propane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate

propane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate (PubChem CID 145302022) has the molecular formula C12H14F4O2 and a molecular weight of 266.23 g/mol. Its IUPAC name is propane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate.

Molecular Properties

Compound Namepropane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate
PubChem CID145302022
Molecular FormulaC12H14F4O2
Molecular Weight266.23 g/mol
Exact Mass266.09
IUPAC Namepropane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate
SMILESCC(=O)Oc1c(C)c(F)c(F)c(F)c1F.CCC
InChIInChI=1S/C9H6F4O2.C3H8/c1-3-5(10)6(11)7(12)8(13)9(3)15-4(2)14;1-3-2/h1-2H3;3H2,1-2H3
InChIKeyUKMMZEFDPWKJLS-UHFFFAOYSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl (2,3,4,5-tetrafluoro-6-methylphenyl) carbonate;fluoromethane
CID 143061271
(2,3-difluoro-5,6-dimethylphenyl) acetate
CID 174355739
(2,3,4,5,6-pentamethylphenyl) acetate
CID 12655239
bis(2,3,4,5,6-pentafluorophenyl) 2-ethylpropanedioate
CID 130209958
ethane;ethyl (2,3,4,5,6-pentafluorophenyl) carbonate
CID 171836152
ethanol;(2,3,4,5,6-pentafluorophenyl) acetate;(2,3,4,5,6-pentafluorophenyl) formate;(2,3,4,5,6-pentafluorophenyl) propanoate
CID 175297388
(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate
CID 89308664
(2,3,4,5-tetrafluoro-6-methylphenyl) 3-[2-(2-aminoethoxy)ethoxy]propanoate
CID 166479446
bis(2,3,4,5,6-pentafluorophenyl) 2-propylpropanedioate
CID 130210024
sodium 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 89287891
methyl (2,3,5,6-tetrafluoro-4-methylphenyl) carbonate
CID 118176061
(2,3,4,5-tetrafluoro-6-methylphenyl) 7-fluoro-4-oxochromene-3-carboxylate
CID 160867632

Frequently Asked Questions

What is the IUPAC name of propane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate?
The IUPAC name of propane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate (CID 145302022) is propane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate.
What is the SMILES notation for propane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate?
The canonical SMILES for propane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate is CC(=O)Oc1c(C)c(F)c(F)c(F)c1F.CCC.
What is the InChIKey of propane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate?
The InChIKey is UKMMZEFDPWKJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O2.C3H8/c1-3-5(10)6(11)7(12)8(13)9(3)15-4(2)14;1-3-2/h1-2H3;3H2,1-2H3.
What are the key properties of propane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate?
propane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate has a molecular weight of 266.23 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate is sourced from PubChem (CID 145302022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).