benzyl 4-(trifluoromethyl)benzoate

C15H11F3O2 — CID 599298

IUPACbenzyl 4-(trifluoromethyl)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H11F3O2/c16-15(17,18)13-8-6-12(7-9-13)14(19)20-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyZJZBDICZXNRUPF-UHFFFAOYSA-N
MW280.25 g/mol
LogP4.06
Rot. Bonds3

About benzyl 4-(trifluoromethyl)benzoate

benzyl 4-(trifluoromethyl)benzoate (PubChem CID 599298) has the molecular formula C15H11F3O2 and a molecular weight of 280.25 g/mol. Its IUPAC name is benzyl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namebenzyl 4-(trifluoromethyl)benzoate
PubChem CID599298
Molecular FormulaC15H11F3O2
Molecular Weight280.25 g/mol
Exact Mass280.07
IUPAC Namebenzyl 4-(trifluoromethyl)benzoate
SMILESO=C(OCc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H11F3O2/c16-15(17,18)13-8-6-12(7-9-13)14(19)20-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyZJZBDICZXNRUPF-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(trifluoromethyl)benzoate?
The IUPAC name of benzyl 4-(trifluoromethyl)benzoate (CID 599298) is benzyl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for benzyl 4-(trifluoromethyl)benzoate?
The canonical SMILES for benzyl 4-(trifluoromethyl)benzoate is O=C(OCc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of benzyl 4-(trifluoromethyl)benzoate?
The InChIKey is ZJZBDICZXNRUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3O2/c16-15(17,18)13-8-6-12(7-9-13)14(19)20-10-11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of benzyl 4-(trifluoromethyl)benzoate?
benzyl 4-(trifluoromethyl)benzoate has a molecular weight of 280.25 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 599298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).