(2,3,5,6-tetrafluorophenyl) 4-(2-cyanoethynyl)benzoate

C16H5F4NO2 — CID 121361179

IUPAC(2,3,5,6-tetrafluorophenyl) 4-(2-cyanoethynyl)benzoate
SMILESN#CC#Cc1ccc(C(=O)Oc2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C16H5F4NO2/c17-11-8-12(18)14(20)15(13(11)19)23-16(22)10-5-3-9(4-6-10)2-1-7-21/h3-6,8H
InChIKeyKDJPINKALPYFTP-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.34
Rot. Bonds2

About (2,3,5,6-tetrafluorophenyl) 4-(2-cyanoethynyl)benzoate

(2,3,5,6-tetrafluorophenyl) 4-(2-cyanoethynyl)benzoate (PubChem CID 121361179) has the molecular formula C16H5F4NO2 and a molecular weight of 319.21 g/mol. Its IUPAC name is (2,3,5,6-tetrafluorophenyl) 4-(2-cyanoethynyl)benzoate.

Molecular Properties

Compound Name(2,3,5,6-tetrafluorophenyl) 4-(2-cyanoethynyl)benzoate
PubChem CID121361179
Molecular FormulaC16H5F4NO2
Molecular Weight319.21 g/mol
Exact Mass319.03
IUPAC Name(2,3,5,6-tetrafluorophenyl) 4-(2-cyanoethynyl)benzoate
SMILESN#CC#Cc1ccc(C(=O)Oc2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C16H5F4NO2/c17-11-8-12(18)14(20)15(13(11)19)23-16(22)10-5-3-9(4-6-10)2-1-7-21/h3-6,8H
InChIKeyKDJPINKALPYFTP-UHFFFAOYSA-N
XLogP3.34
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,5,6-tetrafluorophenyl) 4-(2-cyanoethynyl)benzoate?
The IUPAC name of (2,3,5,6-tetrafluorophenyl) 4-(2-cyanoethynyl)benzoate (CID 121361179) is (2,3,5,6-tetrafluorophenyl) 4-(2-cyanoethynyl)benzoate.
What is the SMILES notation for (2,3,5,6-tetrafluorophenyl) 4-(2-cyanoethynyl)benzoate?
The canonical SMILES for (2,3,5,6-tetrafluorophenyl) 4-(2-cyanoethynyl)benzoate is N#CC#Cc1ccc(C(=O)Oc2c(F)c(F)cc(F)c2F)cc1.
What is the InChIKey of (2,3,5,6-tetrafluorophenyl) 4-(2-cyanoethynyl)benzoate?
The InChIKey is KDJPINKALPYFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H5F4NO2/c17-11-8-12(18)14(20)15(13(11)19)23-16(22)10-5-3-9(4-6-10)2-1-7-21/h3-6,8H.
What are the key properties of (2,3,5,6-tetrafluorophenyl) 4-(2-cyanoethynyl)benzoate?
(2,3,5,6-tetrafluorophenyl) 4-(2-cyanoethynyl)benzoate has a molecular weight of 319.21 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,5,6-tetrafluorophenyl) 4-(2-cyanoethynyl)benzoate is sourced from PubChem (CID 121361179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).