(4-cyanophenyl) 2-(trifluoromethyl)benzoate

C15H8F3NO2 — CID 532427

IUPAC(4-cyanophenyl) 2-(trifluoromethyl)benzoate
SMILESN#Cc1ccc(OC(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C15H8F3NO2/c16-15(17,18)13-4-2-1-3-12(13)14(20)21-11-7-5-10(9-19)6-8-11/h1-8H
InChIKeyFHDQNIMHIIFGIO-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.80
Rot. Bonds2

About (4-cyanophenyl) 2-(trifluoromethyl)benzoate

(4-cyanophenyl) 2-(trifluoromethyl)benzoate (PubChem CID 532427) has the molecular formula C15H8F3NO2 and a molecular weight of 291.23 g/mol. Its IUPAC name is (4-cyanophenyl) 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-(trifluoromethyl)benzoate
PubChem CID532427
Molecular FormulaC15H8F3NO2
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Name(4-cyanophenyl) 2-(trifluoromethyl)benzoate
SMILESN#Cc1ccc(OC(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C15H8F3NO2/c16-15(17,18)13-4-2-1-3-12(13)14(20)21-11-7-5-10(9-19)6-8-11/h1-8H
InChIKeyFHDQNIMHIIFGIO-UHFFFAOYSA-N
XLogP3.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.80
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-chlorophenyl) 2-(trifluoromethyl)benzoate
CID 532424
[3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726272
[4-(4-fluorobenzoyl)phenyl] 2-(trifluoromethyl)benzoate
CID 7931113
[2-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726256
4-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 24723938
(4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate
CID 91730951
(3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate
CID 532425
bis(4-cyanophenyl) 2-(N-phenylanilino)benzene-1,3-dicarboxylate
CID 177437442
1-cyanoethenyl 2-(trifluoromethyl)benzoate
CID 154449158
(4-cyanophenyl) 2,6-difluorobenzoate
CID 532326
methyl 2-(trifluoromethyl)benzoate
CID 2775578
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-(trifluoromethyl)benzoate?
The IUPAC name of (4-cyanophenyl) 2-(trifluoromethyl)benzoate (CID 532427) is (4-cyanophenyl) 2-(trifluoromethyl)benzoate.
What is the SMILES notation for (4-cyanophenyl) 2-(trifluoromethyl)benzoate?
The canonical SMILES for (4-cyanophenyl) 2-(trifluoromethyl)benzoate is N#Cc1ccc(OC(=O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of (4-cyanophenyl) 2-(trifluoromethyl)benzoate?
The InChIKey is FHDQNIMHIIFGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3NO2/c16-15(17,18)13-4-2-1-3-12(13)14(20)21-11-7-5-10(9-19)6-8-11/h1-8H.
What are the key properties of (4-cyanophenyl) 2-(trifluoromethyl)benzoate?
(4-cyanophenyl) 2-(trifluoromethyl)benzoate has a molecular weight of 291.23 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 532427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).