ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate

C19H15F3O2 — CID 67947952

IUPACethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc(CC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H15F3O2/c1-2-24-18(23)17-11-9-15(10-12-17)4-3-14-5-7-16(8-6-14)13-19(20,21)22/h5-12H,2,13H2,1H3
InChIKeyQELCTYASENJXNS-UHFFFAOYSA-N
MW332.32 g/mol
LogP4.37
Rot. Bonds3

About ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate

ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate (PubChem CID 67947952) has the molecular formula C19H15F3O2 and a molecular weight of 332.32 g/mol. Its IUPAC name is ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate
PubChem CID67947952
Molecular FormulaC19H15F3O2
Molecular Weight332.32 g/mol
Exact Mass332.10
IUPAC Nameethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2ccc(CC(F)(F)F)cc2)cc1
InChIInChI=1S/C19H15F3O2/c1-2-24-18(23)17-11-9-15(10-12-17)4-3-14-5-7-16(8-6-14)13-19(20,21)22/h5-12H,2,13H2,1H3
InChIKeyQELCTYASENJXNS-UHFFFAOYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate
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ethyl 4-[2-(3-aminophenyl)ethynyl]benzoate
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ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
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ethyl 4-aminobenzoate;2,2,2-trifluoroethanol
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ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate
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ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate
CID 22104575
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 4-(azanylidyne(113C)methyl)benzoate
CID 10442221
ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate
CID 132574943
ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
CID 163602780
ethyl 4-(3-cyanoprop-1-ynyl)benzoate
CID 170475928

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate (CID 67947952) is ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2ccc(CC(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate?
The InChIKey is QELCTYASENJXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O2/c1-2-24-18(23)17-11-9-15(10-12-17)4-3-14-5-7-16(8-6-14)13-19(20,21)22/h5-12H,2,13H2,1H3.
What are the key properties of ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate?
ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate has a molecular weight of 332.32 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate is sourced from PubChem (CID 67947952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).