(4-formylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate

C17H10F6O3 — CID 52944880

IUPAC(4-formylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate
SMILESO=Cc1ccc(COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H10F6O3/c18-16(19,20)13-5-12(6-14(7-13)17(21,22)23)15(25)26-9-11-3-1-10(8-24)2-4-11/h1-8H,9H2
InChIKeyFNLXZGFLVHKLTR-UHFFFAOYSA-N
MW376.25 g/mol
LogP4.89
Rot. Bonds4

About (4-formylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate

(4-formylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate (PubChem CID 52944880) has the molecular formula C17H10F6O3 and a molecular weight of 376.25 g/mol. Its IUPAC name is (4-formylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(4-formylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate
PubChem CID52944880
Molecular FormulaC17H10F6O3
Molecular Weight376.25 g/mol
Exact Mass376.05
IUPAC Name(4-formylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate
SMILESO=Cc1ccc(COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H10F6O3/c18-16(19,20)13-5-12(6-14(7-13)17(21,22)23)15(25)26-9-11-3-1-10(8-24)2-4-11/h1-8H,9H2
InChIKeyFNLXZGFLVHKLTR-UHFFFAOYSA-N
XLogP4.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzyl Benzoate
CID 2345
Phenethyl Benzoate
CID 7194
Cinnamyl benzoate
CID 5705112
Dibutyl terephthalate
CID 16066
Dimethyl 4,4'-biphenyldicarboxylate
CID 13099
Methyl 4-Formylbenzoate
CID 15294
Ethylene dibenzoate
CID 66750
3-Phenylpropyl benzoate
CID 346273
Tetramethylene dibenzoate
CID 29511
Colextran
CID 230181
Methyl 3-(trifluoromethyl)benzoate
CID 520213
Diethyl terephthalate
CID 12483

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of (4-formylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate (CID 52944880) is (4-formylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for (4-formylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for (4-formylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate is O=Cc1ccc(COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of (4-formylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is FNLXZGFLVHKLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F6O3/c18-16(19,20)13-5-12(6-14(7-13)17(21,22)23)15(25)26-9-11-3-1-10(8-24)2-4-11/h1-8H,9H2.
What are the key properties of (4-formylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate?
(4-formylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 376.25 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl)methyl 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 52944880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).