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

C13H15F3O3 — CID 91733851

IUPACpentyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCCCCCOC(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C13H15F3O3/c1-3-4-5-6-19-13(17)8-7-9(14)11(16)12(18-2)10(8)15/h7H,3-6H2,1-2H3
InChIKeyOGTBZRYVGJYGGC-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.46
Rot. Bonds6

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

pentyl 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 91733851) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is pentyl 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Namepentyl 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID91733851
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Namepentyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCCCCCOC(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C13H15F3O3/c1-3-4-5-6-19-13(17)8-7-9(14)11(16)12(18-2)10(8)15/h7H,3-6H2,1-2H3
InChIKeyOGTBZRYVGJYGGC-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
Cresentyl
CID 69193
4-Methyl-m-anisic acid
CID 81579
4-Fluoro-3-phenoxybenzaldehyde
CID 110068
3-Isopropoxybenzoic acid
CID 586709
m-Acetylphenyl acetate
CID 75563
3-Ethoxybenzaldehyde
CID 89908

Frequently Asked Questions

What is the IUPAC name of pentyl 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of pentyl 2,4,5-trifluoro-3-methoxybenzoate (CID 91733851) is pentyl 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for pentyl 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for pentyl 2,4,5-trifluoro-3-methoxybenzoate is CCCCCOC(=O)c1cc(F)c(F)c(OC)c1F.
What is the InChIKey of pentyl 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is OGTBZRYVGJYGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-3-4-5-6-19-13(17)8-7-9(14)11(16)12(18-2)10(8)15/h7H,3-6H2,1-2H3.
What are the key properties of pentyl 2,4,5-trifluoro-3-methoxybenzoate?
pentyl 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 276.25 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 91733851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).