2,2-dimethylpropyl 2,4,5-trifluoro-3-methoxybenzoate

C13H15F3O3 — CID 91693629

IUPAC2,2-dimethylpropyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)OCC(C)(C)C)c1F
InChIInChI=1S/C13H15F3O3/c1-13(2,3)6-19-12(17)7-5-8(14)10(16)11(18-4)9(7)15/h5H,6H2,1-4H3
InChIKeyNPFGROSBKBLGQG-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.32
Rot. Bonds3

About 2,2-dimethylpropyl 2,4,5-trifluoro-3-methoxybenzoate

2,2-dimethylpropyl 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 91693629) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID91693629
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Name2,2-dimethylpropyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)OCC(C)(C)C)c1F
InChIInChI=1S/C13H15F3O3/c1-13(2,3)6-19-12(17)7-5-8(14)10(16)11(18-4)9(7)15/h5H,6H2,1-4H3
InChIKeyNPFGROSBKBLGQG-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.32
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
4-Methyl-m-anisic acid
CID 81579
3-Isopropoxybenzoic acid
CID 586709
m-Acetylphenyl acetate
CID 75563
3-Ethoxybenzaldehyde
CID 89908
3'-Methoxypropiophenone
CID 584765
3-(Heptyloxy)benzoic acid
CID 14368760

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of 2,2-dimethylpropyl 2,4,5-trifluoro-3-methoxybenzoate (CID 91693629) is 2,2-dimethylpropyl 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for 2,2-dimethylpropyl 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for 2,2-dimethylpropyl 2,4,5-trifluoro-3-methoxybenzoate is COc1c(F)c(F)cc(C(=O)OCC(C)(C)C)c1F.
What is the InChIKey of 2,2-dimethylpropyl 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is NPFGROSBKBLGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-13(2,3)6-19-12(17)7-5-8(14)10(16)11(18-4)9(7)15/h5H,6H2,1-4H3.
What are the key properties of 2,2-dimethylpropyl 2,4,5-trifluoro-3-methoxybenzoate?
2,2-dimethylpropyl 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 276.25 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 91693629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).