dibenzofuran-2-yl 4-(trifluoromethyl)benzoate

C20H11F3O3 — CID 2472761

IUPACdibenzofuran-2-yl 4-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccc2oc3ccccc3c2c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H11F3O3/c21-20(22,23)13-7-5-12(6-8-13)19(24)25-14-9-10-18-16(11-14)15-3-1-2-4-17(15)26-18/h1-11H
InChIKeyKIYWORABAPDSIY-UHFFFAOYSA-N
MW356.30 g/mol
LogP5.82
Rot. Bonds2

About dibenzofuran-2-yl 4-(trifluoromethyl)benzoate

dibenzofuran-2-yl 4-(trifluoromethyl)benzoate (PubChem CID 2472761) has the molecular formula C20H11F3O3 and a molecular weight of 356.30 g/mol. Its IUPAC name is dibenzofuran-2-yl 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namedibenzofuran-2-yl 4-(trifluoromethyl)benzoate
PubChem CID2472761
Molecular FormulaC20H11F3O3
Molecular Weight356.30 g/mol
Exact Mass356.07
IUPAC Namedibenzofuran-2-yl 4-(trifluoromethyl)benzoate
SMILESO=C(Oc1ccc2oc3ccccc3c2c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H11F3O3/c21-20(22,23)13-7-5-12(6-8-13)19(24)25-14-9-10-18-16(11-14)15-3-1-2-4-17(15)26-18/h1-11H
InChIKeyKIYWORABAPDSIY-UHFFFAOYSA-N
XLogP5.82
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.30
LogP ≤ 55.82
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

dibenzofuran-2-yl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 43038702
dibenzofuran-2-yl 3,4-dimethoxybenzoate
CID 4003499
dibenzofuran-2-yl 3,5-dimethoxybenzoate
CID 4314506
dibenzofuran-2-yl 3-chlorobenzoate
CID 3985789
(2-methyl-1,3-benzoxazol-6-yl) 4-(trifluoromethyl)benzoate
CID 110494488
(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
CID 91726333
N-[3,5-bis(trifluoromethyl)phenyl]dibenzofuran-2-carboxamide
CID 18876143
(2,4-dichloronaphthalen-1-yl) 4-(trifluoromethyl)benzoate
CID 91726269
dibenzofuran-2-yl 3-methylbut-2-enoate
CID 30707785
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
[4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate
CID 166350517

Frequently Asked Questions

What is the IUPAC name of dibenzofuran-2-yl 4-(trifluoromethyl)benzoate?
The IUPAC name of dibenzofuran-2-yl 4-(trifluoromethyl)benzoate (CID 2472761) is dibenzofuran-2-yl 4-(trifluoromethyl)benzoate.
What is the SMILES notation for dibenzofuran-2-yl 4-(trifluoromethyl)benzoate?
The canonical SMILES for dibenzofuran-2-yl 4-(trifluoromethyl)benzoate is O=C(Oc1ccc2oc3ccccc3c2c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of dibenzofuran-2-yl 4-(trifluoromethyl)benzoate?
The InChIKey is KIYWORABAPDSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11F3O3/c21-20(22,23)13-7-5-12(6-8-13)19(24)25-14-9-10-18-16(11-14)15-3-1-2-4-17(15)26-18/h1-11H.
What are the key properties of dibenzofuran-2-yl 4-(trifluoromethyl)benzoate?
dibenzofuran-2-yl 4-(trifluoromethyl)benzoate has a molecular weight of 356.30 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzofuran-2-yl 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 2472761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).