(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate

C11H8F4O2 — CID 89308664

IUPAC(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(F)c(F)c(C)c(F)c1F
InChIInChI=1S/C11H8F4O2/c1-4(2)11(16)17-10-8(14)6(12)5(3)7(13)9(10)15/h1H2,2-3H3
InChIKeyRMZCZHPYBCXDEB-UHFFFAOYSA-N
MW248.17 g/mol
LogP3.03
Rot. Bonds2

About (2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate

(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate (PubChem CID 89308664) has the molecular formula C11H8F4O2 and a molecular weight of 248.17 g/mol. Its IUPAC name is (2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate
PubChem CID89308664
Molecular FormulaC11H8F4O2
Molecular Weight248.17 g/mol
Exact Mass248.05
IUPAC Name(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c(F)c(F)c(C)c(F)c1F
InChIInChI=1S/C11H8F4O2/c1-4(2)11(16)17-10-8(14)6(12)5(3)7(13)9(10)15/h1H2,2-3H3
InChIKeyRMZCZHPYBCXDEB-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3,6-dimethyl-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 140889355
(2,3,4,5,6-pentafluorophenyl) 2-chloroprop-2-enoate
CID 23163869
(2,3,4,5,6-pentaaminophenyl) 2-methylprop-2-enoate
CID 168968326
methyl (2,3,5,6-tetrafluoro-4-methylphenyl) carbonate
CID 118176061
[2-[2,3,5,6-tetrafluoro-4-[2,3,5,6-tetrafluoro-4-[2-(2-methylprop-2-enoyloxy)phenoxy]phenyl]phenoxy]phenyl] 2-methylprop-2-enoate
CID 3092912
(2,3-dimethylazulen-1-yl) 2-methylprop-2-enoate
CID 164546738
bis(2,2,2-trifluoroethyl) 2-methylidenebutanedioate;(2,3,4,5,6-pentafluorophenyl) 2-methylprop-2-enoate
CID 135222150
propane;(2,3,4,5-tetrafluoro-6-methylphenyl) acetate
CID 145302022
[4-(2,3-difluorophenyl)-2,6-difluorophenyl] 2-methylprop-2-enoate
CID 126551736
[4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2-methylprop-2-enoate
CID 59510821
[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 160953819
[2-oxo-2-[(2,3,4,5-tetrafluoro-6-methylphenyl)methoxy]ethyl] 2-methylprop-2-enoate
CID 163645138

Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate?
The IUPAC name of (2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate (CID 89308664) is (2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate?
The canonical SMILES for (2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c(F)c(F)c(C)c(F)c1F.
What is the InChIKey of (2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate?
The InChIKey is RMZCZHPYBCXDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F4O2/c1-4(2)11(16)17-10-8(14)6(12)5(3)7(13)9(10)15/h1H2,2-3H3.
What are the key properties of (2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate?
(2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate has a molecular weight of 248.17 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluoro-4-methylphenyl) 2-methylprop-2-enoate is sourced from PubChem (CID 89308664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).