ethyl 3-(4,4,4-trifluorobutoxy)benzoate

C13H15F3O3 — CID 70828760

IUPACethyl 3-(4,4,4-trifluorobutoxy)benzoate
SMILESCCOC(=O)c1cccc(OCCCC(F)(F)F)c1
InChIInChI=1S/C13H15F3O3/c1-2-18-12(17)10-5-3-6-11(9-10)19-8-4-7-13(14,15)16/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyXGTGDPZBHPKGMD-UHFFFAOYSA-N
MW276.25 g/mol
LogP3.58
Rot. Bonds6

About ethyl 3-(4,4,4-trifluorobutoxy)benzoate

ethyl 3-(4,4,4-trifluorobutoxy)benzoate (PubChem CID 70828760) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 3-(4,4,4-trifluorobutoxy)benzoate.

Molecular Properties

Compound Nameethyl 3-(4,4,4-trifluorobutoxy)benzoate
PubChem CID70828760
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Nameethyl 3-(4,4,4-trifluorobutoxy)benzoate
SMILESCCOC(=O)c1cccc(OCCCC(F)(F)F)c1
InChIInChI=1S/C13H15F3O3/c1-2-18-12(17)10-5-3-6-11(9-10)19-8-4-7-13(14,15)16/h3,5-6,9H,2,4,7-8H2,1H3
InChIKeyXGTGDPZBHPKGMD-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
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

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CID 133056470
ethyl 3-(4-butoxybenzoyl)oxybenzoate
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3-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 115514127
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(4-pentoxybenzoyl)oxybenzoate
CID 17131145
ethyl 3-but-2-enoxybenzoate
CID 57207462
CID 66714636
CID 66714636
ethyl 3-(3-imidazol-1-ylpropoxy)benzoate
CID 139771562
ethyl 3-[4-(2-ethoxyethoxy)benzoyl]oxybenzoate
CID 17131182
ethyl 2,2-difluoro-5-phenoxypentanoate
CID 163363293
ethyl 3-[(2R)-butan-2-yl]oxybenzoate
CID 139830028
(3-propoxycarbonylphenyl) 3-ethoxybenzoate
CID 17169687

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,4,4-trifluorobutoxy)benzoate?
The IUPAC name of ethyl 3-(4,4,4-trifluorobutoxy)benzoate (CID 70828760) is ethyl 3-(4,4,4-trifluorobutoxy)benzoate.
What is the SMILES notation for ethyl 3-(4,4,4-trifluorobutoxy)benzoate?
The canonical SMILES for ethyl 3-(4,4,4-trifluorobutoxy)benzoate is CCOC(=O)c1cccc(OCCCC(F)(F)F)c1.
What is the InChIKey of ethyl 3-(4,4,4-trifluorobutoxy)benzoate?
The InChIKey is XGTGDPZBHPKGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-2-18-12(17)10-5-3-6-11(9-10)19-8-4-7-13(14,15)16/h3,5-6,9H,2,4,7-8H2,1H3.
What are the key properties of ethyl 3-(4,4,4-trifluorobutoxy)benzoate?
ethyl 3-(4,4,4-trifluorobutoxy)benzoate has a molecular weight of 276.25 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,4,4-trifluorobutoxy)benzoate is sourced from PubChem (CID 70828760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).