3-methylbutan-2-yl 2,4,5-trifluoro-3-methoxybenzoate

C13H15F3O3 — CID 91730300

IUPAC3-methylbutan-2-yl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)OC(C)C(C)C)c1F
InChIInChI=1S/C13H15F3O3/c1-6(2)7(3)19-13(17)8-5-9(14)11(16)12(18-4)10(8)15/h5-7H,1-4H3
InChIKeyFYPUOUBIXLJJJI-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.31
Rot. Bonds4

About 3-methylbutan-2-yl 2,4,5-trifluoro-3-methoxybenzoate

3-methylbutan-2-yl 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 91730300) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-methylbutan-2-yl 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Name3-methylbutan-2-yl 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID91730300
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name3-methylbutan-2-yl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)OC(C)C(C)C)c1F
InChIInChI=1S/C13H15F3O3/c1-6(2)7(3)19-13(17)8-5-9(14)11(16)12(18-4)10(8)15/h5-7H,1-4H3
InChIKeyFYPUOUBIXLJJJI-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Methoxybenzoic Acid
CID 11461
3-Methoxybenzaldehyde
CID 11569
4-Fluoro-3-phenoxybenzoic acid
CID 157032
3-Methoxyacetophenone
CID 11460
3-Ethoxybenzoic acid
CID 12126
3-Propoxybenzoic acid
CID 586799
3-Isopropoxybenzoic acid
CID 586709
m-Acetylphenyl acetate
CID 75563
3'-Methoxypropiophenone
CID 584765
3-(Heptyloxy)benzoic acid
CID 14368760
3-((4-Fluorobenzyl)oxy)benzaldehyde
CID 735483
2,4,5-Trifluoro-3-methoxybenzoic acid
CID 2733970

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of 3-methylbutan-2-yl 2,4,5-trifluoro-3-methoxybenzoate (CID 91730300) is 3-methylbutan-2-yl 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for 3-methylbutan-2-yl 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for 3-methylbutan-2-yl 2,4,5-trifluoro-3-methoxybenzoate is COc1c(F)c(F)cc(C(=O)OC(C)C(C)C)c1F.
What is the InChIKey of 3-methylbutan-2-yl 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is FYPUOUBIXLJJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-6(2)7(3)19-13(17)8-5-9(14)11(16)12(18-4)10(8)15/h5-7H,1-4H3.
What are the key properties of 3-methylbutan-2-yl 2,4,5-trifluoro-3-methoxybenzoate?
3-methylbutan-2-yl 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 276.25 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 91730300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).