(4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate

C15H7F4NO2 — CID 91730951

IUPAC(4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C15H7F4NO2/c16-13-7-10(3-6-12(13)15(17,18)19)14(21)22-11-4-1-9(8-20)2-5-11/h1-7H
InChIKeyVYNHUXCJIDEODH-UHFFFAOYSA-N
MW309.22 g/mol
LogP3.94
Rot. Bonds2

About (4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate

(4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate (PubChem CID 91730951) has the molecular formula C15H7F4NO2 and a molecular weight of 309.22 g/mol. Its IUPAC name is (4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate
PubChem CID91730951
Molecular FormulaC15H7F4NO2
Molecular Weight309.22 g/mol
Exact Mass309.04
IUPAC Name(4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(C(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C15H7F4NO2/c16-13-7-10(3-6-12(13)15(17,18)19)14(21)22-11-4-1-9(8-20)2-5-11/h1-7H
InChIKeyVYNHUXCJIDEODH-UHFFFAOYSA-N
XLogP3.94
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.22
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate?
The IUPAC name of (4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate (CID 91730951) is (4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate.
What is the SMILES notation for (4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate?
The canonical SMILES for (4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate is N#Cc1ccc(OC(=O)c2ccc(C(F)(F)F)c(F)c2)cc1.
What is the InChIKey of (4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate?
The InChIKey is VYNHUXCJIDEODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F4NO2/c16-13-7-10(3-6-12(13)15(17,18)19)14(21)22-11-4-1-9(8-20)2-5-11/h1-7H.
What are the key properties of (4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate?
(4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate has a molecular weight of 309.22 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 3-fluoro-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 91730951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).