(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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Related Compounds

3-(4-acetylphenyl)prop-2-ynenitrile;ethane
CID 162756022
(2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate
CID 50936844
trifluoromethanesulfonate;trimethyl-[4-(2,3,5,6-tetrafluorophenoxy)carbonylphenyl]azanium
CID 135564395
(3,4,5-trifluorophenyl) 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102018013
phenyl 4-[4-(4-phenoxycarbonylphenyl)buta-1,3-diynyl]benzoate
CID 19869999
(2,3,5,6-tetrafluorophenyl) 6-fluoropyridazine-3-carboxylate
CID 130433132
bis(2,3,5,6-tetrafluorophenyl) 1-methylindole-2,5-dicarboxylate
CID 87905798
methyl 2-bromo-4,5-difluoro-3-(4-fluorobenzoyl)oxybenzoate
CID 176652645
(2,3,5,6-tetrafluorophenyl) 6-(propan-2-ylideneamino)pyridine-3-carboxylate
CID 118930403
ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate
CID 143222867
(4-cyano-2,6-dimethylphenyl) 4-methylbenzoate
CID 129452062
(2,3,5,6-tetrafluorophenyl) 4-[(4-methoxyphenyl)-perchloryloxy-λ3-iodanyl]benzoate
CID 140935127

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).