[4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate

C16H11FN2O3 — CID 23881794

IUPAC[4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)c2ccc(C#N)cc2F)cc1
InChIInChI=1S/C16H11FN2O3/c1-10(20)22-13-5-3-12(4-6-13)19-16(21)14-7-2-11(9-18)8-15(14)17/h2-8H,1H3,(H,19,21)
InChIKeyXBOXXLRJIPCRJZ-UHFFFAOYSA-N
MW298.27 g/mol
LogP2.87
Rot. Bonds3

About [4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate

[4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate (PubChem CID 23881794) has the molecular formula C16H11FN2O3 and a molecular weight of 298.27 g/mol. Its IUPAC name is [4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate.

Molecular Properties

Compound Name[4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate
PubChem CID23881794
Molecular FormulaC16H11FN2O3
Molecular Weight298.27 g/mol
Exact Mass298.08
IUPAC Name[4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)c2ccc(C#N)cc2F)cc1
InChIInChI=1S/C16H11FN2O3/c1-10(20)22-13-5-3-12(4-6-13)19-16(21)14-7-2-11(9-18)8-15(14)17/h2-8H,1H3,(H,19,21)
InChIKeyXBOXXLRJIPCRJZ-UHFFFAOYSA-N
XLogP2.87
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N-[4-(diethylamino)phenyl]-2-fluorobenzamide
CID 2995098
N-[4-(4-acetylpiperazin-1-yl)phenyl]-4-cyano-2-fluorobenzamide
CID 3161433
4-cyano-N-[4-(diethylaminomethyl)phenyl]-2-fluorobenzamide
CID 959360
4-cyano-2-fluoro-N-(4-piperidin-1-ylphenyl)benzamide
CID 675546
4-cyano-2-fluoro-N-[3-methoxy-4-(2-methylpropanoylamino)phenyl]benzamide
CID 2993174
4-cyano-2-fluoro-N-(3-methyl-4-nitrophenyl)benzamide
CID 2989901
4-cyano-2-fluoro-N-[4-(morpholin-4-ium-4-ylmethyl)phenyl]benzamide
CID 7380488
4-cyano-2-fluoro-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]benzamide
CID 17118267
4-cyano-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 833847
4-cyano-2-fluoro-N-[4-(2-methylpiperidin-1-yl)phenyl]benzamide
CID 2996023
[4-[[5-[(4-cyanobenzoyl)amino]-2-methylphenyl]carbamoyl]phenyl] acetate
CID 22291103
[4-(4-cyanophenyl)phenyl] 5-acetamido-2-fluorobenzoate
CID 60564307

Frequently Asked Questions

What is the IUPAC name of [4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate?
The IUPAC name of [4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate (CID 23881794) is [4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate.
What is the SMILES notation for [4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate?
The canonical SMILES for [4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate is CC(=O)Oc1ccc(NC(=O)c2ccc(C#N)cc2F)cc1.
What is the InChIKey of [4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate?
The InChIKey is XBOXXLRJIPCRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O3/c1-10(20)22-13-5-3-12(4-6-13)19-16(21)14-7-2-11(9-18)8-15(14)17/h2-8H,1H3,(H,19,21).
What are the key properties of [4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate?
[4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate has a molecular weight of 298.27 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-cyano-2-fluorobenzoyl)amino]phenyl] acetate is sourced from PubChem (CID 23881794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).