methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate

C13H15F3O3 — CID 156763945

IUPACmethyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate
SMILESCOC(=O)c1cccc(C(C)(CC(F)(F)F)OC)c1
InChIInChI=1S/C13H15F3O3/c1-12(19-3,8-13(14,15)16)10-6-4-5-9(7-10)11(17)18-2/h4-7H,8H2,1-3H3
InChIKeyLEVDMMZXJOONEY-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.29
Rot. Bonds4

About methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate

methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate (PubChem CID 156763945) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate
PubChem CID156763945
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Namemethyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate
SMILESCOC(=O)c1cccc(C(C)(CC(F)(F)F)OC)c1
InChIInChI=1S/C13H15F3O3/c1-12(19-3,8-13(14,15)16)10-6-4-5-9(7-10)11(17)18-2/h4-7H,8H2,1-3H3
InChIKeyLEVDMMZXJOONEY-UHFFFAOYSA-N
XLogP3.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate?
The IUPAC name of methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate (CID 156763945) is methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate.
What is the SMILES notation for methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate?
The canonical SMILES for methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate is COC(=O)c1cccc(C(C)(CC(F)(F)F)OC)c1.
What is the InChIKey of methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate?
The InChIKey is LEVDMMZXJOONEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-12(19-3,8-13(14,15)16)10-6-4-5-9(7-10)11(17)18-2/h4-7H,8H2,1-3H3.
What are the key properties of methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate?
methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate has a molecular weight of 276.25 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzoate is sourced from PubChem (CID 156763945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).