(2,3,4,5,6-pentafluorophenyl) 3-ethynyl-5-(trifluoromethyl)benzoate

C16H4F8O2 — CID 137380238

IUPAC(2,3,4,5,6-pentafluorophenyl) 3-ethynyl-5-(trifluoromethyl)benzoate
SMILESC#Cc1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H4F8O2/c1-2-6-3-7(5-8(4-6)16(22,23)24)15(25)26-14-12(20)10(18)9(17)11(19)13(14)21/h1,3-5H
InChIKeyDNVYZPONJRYRIB-UHFFFAOYSA-N
MW380.19 g/mol
LogP4.60
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenyl) 3-ethynyl-5-(trifluoromethyl)benzoate

(2,3,4,5,6-pentafluorophenyl) 3-ethynyl-5-(trifluoromethyl)benzoate (PubChem CID 137380238) has the molecular formula C16H4F8O2 and a molecular weight of 380.19 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 3-ethynyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 3-ethynyl-5-(trifluoromethyl)benzoate
PubChem CID137380238
Molecular FormulaC16H4F8O2
Molecular Weight380.19 g/mol
Exact Mass380.01
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 3-ethynyl-5-(trifluoromethyl)benzoate
SMILESC#Cc1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H4F8O2/c1-2-6-3-7(5-8(4-6)16(22,23)24)15(25)26-14-12(20)10(18)9(17)11(19)13(14)21/h1,3-5H
InChIKeyDNVYZPONJRYRIB-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 4-ethynylbenzoate
CID 50936844
3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide
CID 162340862
N-cyclopentyl-3-ethynyl-5-(trifluoromethyl)benzamide
CID 162340861
3-[2-(3-carboxy-5-ethynylphenyl)propan-2-yl]-5-ethynylbenzoic acid
CID 22140273
tert-butyl (NE)-N-[amino-[[3-ethynyl-5-(trifluoromethyl)benzoyl]amino]methylidene]carbamate
CID 146030264
(2,6-diamino-7H-purin-8-yl)methyl 3-ethynyl-5-(trifluoromethyl)benzoate
CID 167803553
bis[[3,5-bis(trifluoromethyl)benzoyl]oxy]bismuthanyl 3,5-bis(trifluoromethyl)benzoate
CID 148775969
ethane;(2,3,4,5,6-pentafluorophenyl) 4-hydroxybenzoate
CID 143222867
methyl 5-ethynyl-2,3-difluorobenzoate
CID 167715251
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
octadecyl 3-fluoro-5-(trifluoromethyl)benzoate
CID 91730687
N-(4-ethynylphenyl)-3-(trifluoromethyl)benzamide
CID 3751377

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-ethynyl-5-(trifluoromethyl)benzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 3-ethynyl-5-(trifluoromethyl)benzoate (CID 137380238) is (2,3,4,5,6-pentafluorophenyl) 3-ethynyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 3-ethynyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 3-ethynyl-5-(trifluoromethyl)benzoate is C#Cc1cc(C(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc(C(F)(F)F)c1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 3-ethynyl-5-(trifluoromethyl)benzoate?
The InChIKey is DNVYZPONJRYRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4F8O2/c1-2-6-3-7(5-8(4-6)16(22,23)24)15(25)26-14-12(20)10(18)9(17)11(19)13(14)21/h1,3-5H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 3-ethynyl-5-(trifluoromethyl)benzoate?
(2,3,4,5,6-pentafluorophenyl) 3-ethynyl-5-(trifluoromethyl)benzoate has a molecular weight of 380.19 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 3-ethynyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 137380238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).