5-[2-(4-ethoxyphenyl)ethynyl]-2-(trifluoromethoxy)pyridine

C16H12F3NO2 — CID 19765730

IUPAC5-[2-(4-ethoxyphenyl)ethynyl]-2-(trifluoromethoxy)pyridine
SMILESCCOc1ccc(C#Cc2ccc(OC(F)(F)F)nc2)cc1
InChIInChI=1S/C16H12F3NO2/c1-2-21-14-8-5-12(6-9-14)3-4-13-7-10-15(20-11-13)22-16(17,18)19/h5-11H,2H2,1H3
InChIKeyLZJQBFIJNORXHD-UHFFFAOYSA-N
MW307.27 g/mol
LogP3.78
Rot. Bonds3

About 5-[2-(4-ethoxyphenyl)ethynyl]-2-(trifluoromethoxy)pyridine

5-[2-(4-ethoxyphenyl)ethynyl]-2-(trifluoromethoxy)pyridine (PubChem CID 19765730) has the molecular formula C16H12F3NO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is 5-[2-(4-ethoxyphenyl)ethynyl]-2-(trifluoromethoxy)pyridine.

Molecular Properties

Compound Name5-[2-(4-ethoxyphenyl)ethynyl]-2-(trifluoromethoxy)pyridine
PubChem CID19765730
Molecular FormulaC16H12F3NO2
Molecular Weight307.27 g/mol
Exact Mass307.08
IUPAC Name5-[2-(4-ethoxyphenyl)ethynyl]-2-(trifluoromethoxy)pyridine
SMILESCCOc1ccc(C#Cc2ccc(OC(F)(F)F)nc2)cc1
InChIInChI=1S/C16H12F3NO2/c1-2-21-14-8-5-12(6-9-14)3-4-13-7-10-15(20-11-13)22-16(17,18)19/h5-11H,2H2,1H3
InChIKeyLZJQBFIJNORXHD-UHFFFAOYSA-N
XLogP3.78
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 14744785
5-hex-1-ynyl-2-[4-(trifluoromethoxy)phenyl]pyridine
CID 19386237
(5-ethoxy-2-pyridinyl) trifluoromethanesulfonate
CID 139986399
1-chloro-4-[2-(4-ethoxyphenyl)ethynyl]-2-fluorobenzene
CID 67858430
(R)-(4-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239826
2,5-bis(trifluoromethoxy)pyrazine
CID 119084225
N-[2-[4-[2-(6-ethoxy-3-pyridinyl)ethynyl]phenyl]ethyl]acetamide
CID 66634867
5-ethoxy-2-(trifluoromethyl)pyridine
CID 126758289
4-(4-ethoxyphenyl)-3-(trifluoromethoxy)benzonitrile
CID 172648710
N-methyl-4-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]but-3-yn-1-amine
CID 170465208
3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75480678
1-ethoxy-4-(2,2,2-trichloro-1,1-difluoroethoxy)benzene
CID 19865481

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-ethoxyphenyl)ethynyl]-2-(trifluoromethoxy)pyridine?
The IUPAC name of 5-[2-(4-ethoxyphenyl)ethynyl]-2-(trifluoromethoxy)pyridine (CID 19765730) is 5-[2-(4-ethoxyphenyl)ethynyl]-2-(trifluoromethoxy)pyridine.
What is the SMILES notation for 5-[2-(4-ethoxyphenyl)ethynyl]-2-(trifluoromethoxy)pyridine?
The canonical SMILES for 5-[2-(4-ethoxyphenyl)ethynyl]-2-(trifluoromethoxy)pyridine is CCOc1ccc(C#Cc2ccc(OC(F)(F)F)nc2)cc1.
What is the InChIKey of 5-[2-(4-ethoxyphenyl)ethynyl]-2-(trifluoromethoxy)pyridine?
The InChIKey is LZJQBFIJNORXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2/c1-2-21-14-8-5-12(6-9-14)3-4-13-7-10-15(20-11-13)22-16(17,18)19/h5-11H,2H2,1H3.
What are the key properties of 5-[2-(4-ethoxyphenyl)ethynyl]-2-(trifluoromethoxy)pyridine?
5-[2-(4-ethoxyphenyl)ethynyl]-2-(trifluoromethoxy)pyridine has a molecular weight of 307.27 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-ethoxyphenyl)ethynyl]-2-(trifluoromethoxy)pyridine is sourced from PubChem (CID 19765730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).