[4-(2,2,2-trifluoroethoxy)phenyl] benzoate

C15H11F3O3 — CID 67206614

IUPAC[4-(2,2,2-trifluoroethoxy)phenyl] benzoate
SMILESO=C(Oc1ccc(OCC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C15H11F3O3/c16-15(17,18)10-20-12-6-8-13(9-7-12)21-14(19)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyVUBHUFOPOIRUMQ-UHFFFAOYSA-N
MW296.24 g/mol
LogP3.85
Rot. Bonds4

About [4-(2,2,2-trifluoroethoxy)phenyl] benzoate

[4-(2,2,2-trifluoroethoxy)phenyl] benzoate (PubChem CID 67206614) has the molecular formula C15H11F3O3 and a molecular weight of 296.24 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethoxy)phenyl] benzoate.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroethoxy)phenyl] benzoate
PubChem CID67206614
Molecular FormulaC15H11F3O3
Molecular Weight296.24 g/mol
Exact Mass296.07
IUPAC Name[4-(2,2,2-trifluoroethoxy)phenyl] benzoate
SMILESO=C(Oc1ccc(OCC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C15H11F3O3/c16-15(17,18)10-20-12-6-8-13(9-7-12)21-14(19)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyVUBHUFOPOIRUMQ-UHFFFAOYSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.24
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate
CID 122398247
(E)-3-[4-[4-(2,2,2-trifluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 66822705
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
2-hydroxy-1-[4-(2,2,2-trifluoroethoxy)phenyl]prop-2-en-1-one
CID 146537121
[4-[4-(4-benzoyloxybutoxy)benzoyl]oxyphenyl] 4-(6-benzoyloxyhexoxy)benzoate
CID 67688092
[4-(3,3-dichloroprop-2-enoxy)phenyl] benzoate
CID 18504661
phenol;2,2,2-trifluoroethoxybenzene
CID 174967121
[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroethoxy)phenyl] benzoate?
The IUPAC name of [4-(2,2,2-trifluoroethoxy)phenyl] benzoate (CID 67206614) is [4-(2,2,2-trifluoroethoxy)phenyl] benzoate.
What is the SMILES notation for [4-(2,2,2-trifluoroethoxy)phenyl] benzoate?
The canonical SMILES for [4-(2,2,2-trifluoroethoxy)phenyl] benzoate is O=C(Oc1ccc(OCC(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of [4-(2,2,2-trifluoroethoxy)phenyl] benzoate?
The InChIKey is VUBHUFOPOIRUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O3/c16-15(17,18)10-20-12-6-8-13(9-7-12)21-14(19)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of [4-(2,2,2-trifluoroethoxy)phenyl] benzoate?
[4-(2,2,2-trifluoroethoxy)phenyl] benzoate has a molecular weight of 296.24 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroethoxy)phenyl] benzoate is sourced from PubChem (CID 67206614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).