(2,3,4,5,6-pentafluorophenyl)methyl 3-methylbut-2-enoate

C12H9F5O2 — CID 91727488

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9F5O2/c1-5(2)3-7(18)19-4-6-8(13)10(15)12(17)11(16)9(6)14/h3H,4H2,1-2H3
InChIKeyXVAGJLRDDMOERQ-UHFFFAOYSA-N
MW280.19 g/mol
LogP3.39
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl)methyl 3-methylbut-2-enoate

(2,3,4,5,6-pentafluorophenyl)methyl 3-methylbut-2-enoate (PubChem CID 91727488) has the molecular formula C12H9F5O2 and a molecular weight of 280.19 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl 3-methylbut-2-enoate
PubChem CID91727488
Molecular FormulaC12H9F5O2
Molecular Weight280.19 g/mol
Exact Mass280.05
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H9F5O2/c1-5(2)3-7(18)19-4-6-8(13)10(15)12(17)11(16)9(6)14/h3H,4H2,1-2H3
InChIKeyXVAGJLRDDMOERQ-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 53.39
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 3-methylbut-2-enoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl 3-methylbut-2-enoate (CID 91727488) is (2,3,4,5,6-pentafluorophenyl)methyl 3-methylbut-2-enoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl 3-methylbut-2-enoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl 3-methylbut-2-enoate is CC(C)=CC(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl 3-methylbut-2-enoate?
The InChIKey is XVAGJLRDDMOERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5O2/c1-5(2)3-7(18)19-4-6-8(13)10(15)12(17)11(16)9(6)14/h3H,4H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl 3-methylbut-2-enoate?
(2,3,4,5,6-pentafluorophenyl)methyl 3-methylbut-2-enoate has a molecular weight of 280.19 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl 3-methylbut-2-enoate is sourced from PubChem (CID 91727488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).