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

C12H13F3O3 — CID 91733850

IUPACbutyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCCCCOC(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C12H13F3O3/c1-3-4-5-18-12(16)7-6-8(13)10(15)11(17-2)9(7)14/h6H,3-5H2,1-2H3
InChIKeyZDFCVSGBTYDIFV-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.07
Rot. Bonds5

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

butyl 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 91733850) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is butyl 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Namebutyl 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID91733850
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Namebutyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCCCCOC(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C12H13F3O3/c1-3-4-5-18-12(16)7-6-8(13)10(15)11(17-2)9(7)14/h6H,3-5H2,1-2H3
InChIKeyZDFCVSGBTYDIFV-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 53.07
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 butyl 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of butyl 2,4,5-trifluoro-3-methoxybenzoate (CID 91733850) is butyl 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for butyl 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for butyl 2,4,5-trifluoro-3-methoxybenzoate is CCCCOC(=O)c1cc(F)c(F)c(OC)c1F.
What is the InChIKey of butyl 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is ZDFCVSGBTYDIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-3-4-5-18-12(16)7-6-8(13)10(15)11(17-2)9(7)14/h6H,3-5H2,1-2H3.
What are the key properties of butyl 2,4,5-trifluoro-3-methoxybenzoate?
butyl 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 262.23 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 91733850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).