ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate

C18H13F3O2 — CID 154713790

IUPACethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H13F3O2/c1-2-23-17(22)15-10-8-13(9-11-15)6-7-14-4-3-5-16(12-14)18(19,20)21/h3-5,8-12H,2H2,1H3
InChIKeyQUTUBHKZDUEANC-UHFFFAOYSA-N
MW318.29 g/mol
LogP4.28
Rot. Bonds2

About ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate

ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate (PubChem CID 154713790) has the molecular formula C18H13F3O2 and a molecular weight of 318.29 g/mol. Its IUPAC name is ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
PubChem CID154713790
Molecular FormulaC18H13F3O2
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Nameethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
SMILESCCOC(=O)c1ccc(C#Cc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H13F3O2/c1-2-23-17(22)15-10-8-13(9-11-15)6-7-14-4-3-5-16(12-14)18(19,20)21/h3-5,8-12H,2H2,1H3
InChIKeyQUTUBHKZDUEANC-UHFFFAOYSA-N
XLogP4.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 54.28
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-(3-aminophenyl)ethynyl]benzoate
CID 20689324
bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone
CID 175267709
ethyl 4-[3-(trifluoromethyl)phenoxy]benzoate
CID 4268945
ethyl 4-[2-[4-(2,2,2-trifluoroethyl)phenyl]ethynyl]benzoate
CID 67947952
ethyl 4-(4-phenylbuta-1,3-diynyl)benzoate
CID 25052516
ethyl 4-[2-(2,3,4,5,6-pentafluorophenyl)ethynyl]benzoate
CID 45378561
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
ethyl 4-[2-(2-hydroxyphenyl)ethynyl]benzoate
CID 22104575
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 4-[2-(2-aminophenyl)ethynyl]benzoate
CID 132574943
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
ethyl 4-[2-(4-ethenylphenyl)ethynyl]benzoate
CID 132532578

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate?
The IUPAC name of ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate (CID 154713790) is ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate?
The canonical SMILES for ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate is CCOC(=O)c1ccc(C#Cc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate?
The InChIKey is QUTUBHKZDUEANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3O2/c1-2-23-17(22)15-10-8-13(9-11-15)6-7-14-4-3-5-16(12-14)18(19,20)21/h3-5,8-12H,2H2,1H3.
What are the key properties of ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate?
ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate has a molecular weight of 318.29 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate is sourced from PubChem (CID 154713790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).