(4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate

C16H9F4NO3 — CID 139813233

IUPAC(4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(COC(F)(F)F)cc2)cc1F
InChIInChI=1S/C16H9F4NO3/c17-14-7-13(6-5-12(14)8-21)24-15(22)11-3-1-10(2-4-11)9-23-16(18,19)20/h1-7H,9H2
InChIKeyFUAGALJENUXXCB-UHFFFAOYSA-N
MW339.24 g/mol
LogP3.95
Rot. Bonds4

About (4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate

(4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate (PubChem CID 139813233) has the molecular formula C16H9F4NO3 and a molecular weight of 339.24 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate
PubChem CID139813233
Molecular FormulaC16H9F4NO3
Molecular Weight339.24 g/mol
Exact Mass339.05
IUPAC Name(4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate
SMILESN#Cc1ccc(OC(=O)c2ccc(COC(F)(F)F)cc2)cc1F
InChIInChI=1S/C16H9F4NO3/c17-14-7-13(6-5-12(14)8-21)24-15(22)11-3-1-10(2-4-11)9-23-16(18,19)20/h1-7H,9H2
InChIKeyFUAGALJENUXXCB-UHFFFAOYSA-N
XLogP3.95
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
CID 145124635
(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate
CID 123648083
(4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate
CID 140981185
2-fluoro-4-(trifluoromethoxy)benzonitrile
CID 66523443
(4-cyano-3-fluorophenyl) 4-[2-[4-[(2S)-2-phenylpropyl]phenyl]ethenyl]benzoate
CID 58698801
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate
CID 20683350
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
CID 21344294
(4-cyano-3-fluorophenyl) 4-[(E)-hept-2-enoyl]oxybenzoate
CID 18993858
(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
CID 54393780
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54147544
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
(4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate
CID 54481168

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate (CID 139813233) is (4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate is N#Cc1ccc(OC(=O)c2ccc(COC(F)(F)F)cc2)cc1F.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate?
The InChIKey is FUAGALJENUXXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F4NO3/c17-14-7-13(6-5-12(14)8-21)24-15(22)11-3-1-10(2-4-11)9-23-16(18,19)20/h1-7H,9H2.
What are the key properties of (4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate?
(4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate has a molecular weight of 339.24 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate is sourced from PubChem (CID 139813233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).