[4-(4-cyanophenyl)-3-fluorophenyl] acetate

C15H10FNO2 — CID 90070357

IUPAC[4-(4-cyanophenyl)-3-fluorophenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C15H10FNO2/c1-10(18)19-13-6-7-14(15(16)8-13)12-4-2-11(9-17)3-5-12/h2-8H,1H3
InChIKeyBMUJCTBFOAVSMN-UHFFFAOYSA-N
MW255.25 g/mol
LogP3.29
Rot. Bonds2

About [4-(4-cyanophenyl)-3-fluorophenyl] acetate

[4-(4-cyanophenyl)-3-fluorophenyl] acetate (PubChem CID 90070357) has the molecular formula C15H10FNO2 and a molecular weight of 255.25 g/mol. Its IUPAC name is [4-(4-cyanophenyl)-3-fluorophenyl] acetate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)-3-fluorophenyl] acetate
PubChem CID90070357
Molecular FormulaC15H10FNO2
Molecular Weight255.25 g/mol
Exact Mass255.07
IUPAC Name[4-(4-cyanophenyl)-3-fluorophenyl] acetate
SMILESCC(=O)Oc1ccc(-c2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C15H10FNO2/c1-10(18)19-13-6-7-14(15(16)8-13)12-4-2-11(9-17)3-5-12/h2-8H,1H3
InChIKeyBMUJCTBFOAVSMN-UHFFFAOYSA-N
XLogP3.29
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(4-cyanophenyl)-3-fluorophenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)-3-fluorophenyl] acetate?
The IUPAC name of [4-(4-cyanophenyl)-3-fluorophenyl] acetate (CID 90070357) is [4-(4-cyanophenyl)-3-fluorophenyl] acetate.
What is the SMILES notation for [4-(4-cyanophenyl)-3-fluorophenyl] acetate?
The canonical SMILES for [4-(4-cyanophenyl)-3-fluorophenyl] acetate is CC(=O)Oc1ccc(-c2ccc(C#N)cc2)c(F)c1.
What is the InChIKey of [4-(4-cyanophenyl)-3-fluorophenyl] acetate?
The InChIKey is BMUJCTBFOAVSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FNO2/c1-10(18)19-13-6-7-14(15(16)8-13)12-4-2-11(9-17)3-5-12/h2-8H,1H3.
What are the key properties of [4-(4-cyanophenyl)-3-fluorophenyl] acetate?
[4-(4-cyanophenyl)-3-fluorophenyl] acetate has a molecular weight of 255.25 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)-3-fluorophenyl] acetate is sourced from PubChem (CID 90070357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).