methyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid

C17H10F8O4 — CID 162059106

IUPACmethyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid
SMILESCOC(=O)c1c(F)c(F)c(C)c(F)c1F.Cc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C9H6F4O2.C8H4F4O2/c1-3-5(10)7(12)4(9(14)15-2)8(13)6(3)11;1-2-4(9)6(11)3(8(13)14)7(12)5(2)10/h1-2H3;1H3,(H,13,14)
InChIKeyYZOVMOBPLGWYML-UHFFFAOYSA-N
MW430.25 g/mol
LogP4.59
Rot. Bonds2

About methyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid

methyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid (PubChem CID 162059106) has the molecular formula C17H10F8O4 and a molecular weight of 430.25 g/mol. Its IUPAC name is methyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid.

Molecular Properties

Compound Namemethyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid
PubChem CID162059106
Molecular FormulaC17H10F8O4
Molecular Weight430.25 g/mol
Exact Mass430.05
IUPAC Namemethyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid
SMILESCOC(=O)c1c(F)c(F)c(C)c(F)c1F.Cc1c(F)c(F)c(C(=O)O)c(F)c1F
InChIInChI=1S/C9H6F4O2.C8H4F4O2/c1-3-5(10)7(12)4(9(14)15-2)8(13)6(3)11;1-2-4(9)6(11)3(8(13)14)7(12)5(2)10/h1-2H3;1H3,(H,13,14)
InChIKeyYZOVMOBPLGWYML-UHFFFAOYSA-N
XLogP4.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.25
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid?
The IUPAC name of methyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid (CID 162059106) is methyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid.
What is the SMILES notation for methyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid?
The canonical SMILES for methyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid is COC(=O)c1c(F)c(F)c(C)c(F)c1F.Cc1c(F)c(F)c(C(=O)O)c(F)c1F.
What is the InChIKey of methyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid?
The InChIKey is YZOVMOBPLGWYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O2.C8H4F4O2/c1-3-5(10)7(12)4(9(14)15-2)8(13)6(3)11;1-2-4(9)6(11)3(8(13)14)7(12)5(2)10/h1-2H3;1H3,(H,13,14).
What are the key properties of methyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid?
methyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid has a molecular weight of 430.25 g/mol, XLogP of 4.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid is sourced from PubChem (CID 162059106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).