2,3,6-trifluoro-5-[2-(4-propoxyphenyl)ethynyl]pyridine

C16H12F3NO — CID 23190806

IUPAC2,3,6-trifluoro-5-[2-(4-propoxyphenyl)ethynyl]pyridine
SMILESCCCOc1ccc(C#Cc2cc(F)c(F)nc2F)cc1
InChIInChI=1S/C16H12F3NO/c1-2-9-21-13-7-4-11(5-8-13)3-6-12-10-14(17)16(19)20-15(12)18/h4-5,7-8,10H,2,9H2,1H3
InChIKeyRXLROGSZLLOBOT-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.69
Rot. Bonds3

About 2,3,6-trifluoro-5-[2-(4-propoxyphenyl)ethynyl]pyridine

2,3,6-trifluoro-5-[2-(4-propoxyphenyl)ethynyl]pyridine (PubChem CID 23190806) has the molecular formula C16H12F3NO and a molecular weight of 291.27 g/mol. Its IUPAC name is 2,3,6-trifluoro-5-[2-(4-propoxyphenyl)ethynyl]pyridine.

Molecular Properties

Compound Name2,3,6-trifluoro-5-[2-(4-propoxyphenyl)ethynyl]pyridine
PubChem CID23190806
Molecular FormulaC16H12F3NO
Molecular Weight291.27 g/mol
Exact Mass291.09
IUPAC Name2,3,6-trifluoro-5-[2-(4-propoxyphenyl)ethynyl]pyridine
SMILESCCCOc1ccc(C#Cc2cc(F)c(F)nc2F)cc1
InChIInChI=1S/C16H12F3NO/c1-2-9-21-13-7-4-11(5-8-13)3-6-12-10-14(17)16(19)20-15(12)18/h4-5,7-8,10H,2,9H2,1H3
InChIKeyRXLROGSZLLOBOT-UHFFFAOYSA-N
XLogP3.69
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-[2-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857665
3-[2-(4-butoxyphenyl)ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-(4-methoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-pentoxyphenyl)ethynyl]pyridine;2,6-difluoro-3-[2-(4-propoxyphenyl)ethynyl]pyridine;3-[2-(4-ethoxyphenyl)ethynyl]-2,6-difluoropyridine
CID 173372504
1-fluoro-4-[2-[4-(4-propoxyphenyl)phenyl]ethynyl]benzene
CID 67865457
1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene
CID 101359608
1,2,3-trifluoro-6-[2-[4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858332
3,4-difluoro-1-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]pyrrole
CID 102499066
2-[2-[3,5-difluoro-4-[2-(4-propoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 139757161
3,6-bis[2-(4-propoxyphenyl)ethynyl]pyridazine
CID 19984891
2-[2-[2,6-difluoro-4-[2-(2-fluoro-4-propoxyphenyl)ethynyl]phenyl]ethynyl]-6-fluoronaphthalene
CID 139858835
2,5-bis[2-(4-propoxyphenyl)ethynyl]pyrimidine
CID 19984854
3-[2-(4-propoxyphenyl)ethynyl]aniline
CID 62802758
2,3-difluoro-5-[4-(4-propoxyphenyl)phenyl]pyridine
CID 23190649

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-5-[2-(4-propoxyphenyl)ethynyl]pyridine?
The IUPAC name of 2,3,6-trifluoro-5-[2-(4-propoxyphenyl)ethynyl]pyridine (CID 23190806) is 2,3,6-trifluoro-5-[2-(4-propoxyphenyl)ethynyl]pyridine.
What is the SMILES notation for 2,3,6-trifluoro-5-[2-(4-propoxyphenyl)ethynyl]pyridine?
The canonical SMILES for 2,3,6-trifluoro-5-[2-(4-propoxyphenyl)ethynyl]pyridine is CCCOc1ccc(C#Cc2cc(F)c(F)nc2F)cc1.
What is the InChIKey of 2,3,6-trifluoro-5-[2-(4-propoxyphenyl)ethynyl]pyridine?
The InChIKey is RXLROGSZLLOBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO/c1-2-9-21-13-7-4-11(5-8-13)3-6-12-10-14(17)16(19)20-15(12)18/h4-5,7-8,10H,2,9H2,1H3.
What are the key properties of 2,3,6-trifluoro-5-[2-(4-propoxyphenyl)ethynyl]pyridine?
2,3,6-trifluoro-5-[2-(4-propoxyphenyl)ethynyl]pyridine has a molecular weight of 291.27 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-5-[2-(4-propoxyphenyl)ethynyl]pyridine is sourced from PubChem (CID 23190806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).