(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl 2,3,3-trimethylbutanoate

C16H16F4O2 — CID 89049755

IUPAC(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl 2,3,3-trimethylbutanoate
SMILESC#Cc1c(F)c(F)c(COC(=O)C(C)C(C)(C)C)c(F)c1F
InChIInChI=1S/C16H16F4O2/c1-6-9-11(17)13(19)10(14(20)12(9)18)7-22-15(21)8(2)16(3,4)5/h1,8H,7H2,2-5H3
InChIKeyIYNQMBKEZHBGIN-UHFFFAOYSA-N
MW316.29 g/mol
LogP3.95
Rot. Bonds3

About (4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl 2,3,3-trimethylbutanoate

(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl 2,3,3-trimethylbutanoate (PubChem CID 89049755) has the molecular formula C16H16F4O2 and a molecular weight of 316.29 g/mol. Its IUPAC name is (4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl 2,3,3-trimethylbutanoate.

Molecular Properties

Compound Name(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl 2,3,3-trimethylbutanoate
PubChem CID89049755
Molecular FormulaC16H16F4O2
Molecular Weight316.29 g/mol
Exact Mass316.11
IUPAC Name(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl 2,3,3-trimethylbutanoate
SMILESC#Cc1c(F)c(F)c(COC(=O)C(C)C(C)(C)C)c(F)c1F
InChIInChI=1S/C16H16F4O2/c1-6-9-11(17)13(19)10(14(20)12(9)18)7-22-15(21)8(2)16(3,4)5/h1,8H,7H2,2-5H3
InChIKeyIYNQMBKEZHBGIN-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.29
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl 2,3,3-trimethylbutanoate?
The IUPAC name of (4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl 2,3,3-trimethylbutanoate (CID 89049755) is (4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl 2,3,3-trimethylbutanoate.
What is the SMILES notation for (4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl 2,3,3-trimethylbutanoate?
The canonical SMILES for (4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl 2,3,3-trimethylbutanoate is C#Cc1c(F)c(F)c(COC(=O)C(C)C(C)(C)C)c(F)c1F.
What is the InChIKey of (4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl 2,3,3-trimethylbutanoate?
The InChIKey is IYNQMBKEZHBGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4O2/c1-6-9-11(17)13(19)10(14(20)12(9)18)7-22-15(21)8(2)16(3,4)5/h1,8H,7H2,2-5H3.
What are the key properties of (4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl 2,3,3-trimethylbutanoate?
(4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl 2,3,3-trimethylbutanoate has a molecular weight of 316.29 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynyl-2,3,5,6-tetrafluorophenyl)methyl 2,3,3-trimethylbutanoate is sourced from PubChem (CID 89049755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).