butyl 4-(trifluoromethoxy)benzoate

C12H13F3O3 — CID 113220950

IUPACbutyl 4-(trifluoromethoxy)benzoate
SMILESCCCCOC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c1-2-3-8-17-11(16)9-4-6-10(7-5-9)18-12(13,14)15/h4-7H,2-3,8H2,1H3
InChIKeyRQMUVGYPSLKZDR-UHFFFAOYSA-N
MW262.23 g/mol
LogP3.54
Rot. Bonds5

About butyl 4-(trifluoromethoxy)benzoate

butyl 4-(trifluoromethoxy)benzoate (PubChem CID 113220950) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is butyl 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namebutyl 4-(trifluoromethoxy)benzoate
PubChem CID113220950
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Namebutyl 4-(trifluoromethoxy)benzoate
SMILESCCCCOC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c1-2-3-8-17-11(16)9-4-6-10(7-5-9)18-12(13,14)15/h4-7H,2-3,8H2,1H3
InChIKeyRQMUVGYPSLKZDR-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 4-(trifluoromethoxy)benzoate
CID 78831247
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102240940
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
CID 68853491
CID 68853491
1-O-nonyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736767
1-[4-(trifluoromethoxy)phenyl]nonan-1-one
CID 114966864
1-O-hexyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736771
1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91738574

Frequently Asked Questions

What is the IUPAC name of butyl 4-(trifluoromethoxy)benzoate?
The IUPAC name of butyl 4-(trifluoromethoxy)benzoate (CID 113220950) is butyl 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for butyl 4-(trifluoromethoxy)benzoate?
The canonical SMILES for butyl 4-(trifluoromethoxy)benzoate is CCCCOC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of butyl 4-(trifluoromethoxy)benzoate?
The InChIKey is RQMUVGYPSLKZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-2-3-8-17-11(16)9-4-6-10(7-5-9)18-12(13,14)15/h4-7H,2-3,8H2,1H3.
What are the key properties of butyl 4-(trifluoromethoxy)benzoate?
butyl 4-(trifluoromethoxy)benzoate has a molecular weight of 262.23 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 113220950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).