3-[2-(4-butylphenyl)ethynyl]-2,6-difluoropyridine

C17H15F2N — CID 19765720

IUPAC3-[2-(4-butylphenyl)ethynyl]-2,6-difluoropyridine
SMILESCCCCc1ccc(C#Cc2ccc(F)nc2F)cc1
InChIInChI=1S/C17H15F2N/c1-2-3-4-13-5-7-14(8-6-13)9-10-15-11-12-16(18)20-17(15)19/h5-8,11-12H,2-4H2,1H3
InChIKeyCWJDCBLLSHUMTA-UHFFFAOYSA-N
MW271.31 g/mol
LogP4.10
Rot. Bonds3

About 3-[2-(4-butylphenyl)ethynyl]-2,6-difluoropyridine

3-[2-(4-butylphenyl)ethynyl]-2,6-difluoropyridine (PubChem CID 19765720) has the molecular formula C17H15F2N and a molecular weight of 271.31 g/mol. Its IUPAC name is 3-[2-(4-butylphenyl)ethynyl]-2,6-difluoropyridine.

Molecular Properties

Compound Name3-[2-(4-butylphenyl)ethynyl]-2,6-difluoropyridine
PubChem CID19765720
Molecular FormulaC17H15F2N
Molecular Weight271.31 g/mol
Exact Mass271.12
IUPAC Name3-[2-(4-butylphenyl)ethynyl]-2,6-difluoropyridine
SMILESCCCCc1ccc(C#Cc2ccc(F)nc2F)cc1
InChIInChI=1S/C17H15F2N/c1-2-3-4-13-5-7-14(8-6-13)9-10-15-11-12-16(18)20-17(15)19/h5-8,11-12H,2-4H2,1H3
InChIKeyCWJDCBLLSHUMTA-UHFFFAOYSA-N
XLogP4.10
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2,6-difluoro-3-[2-[4-(4-propylphenyl)phenyl]ethynyl]pyridine;3-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-2,6-difluoropyridine
CID 67924025
3-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-2,6-difluoropyridine;2,6-difluoro-3-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]pyridine
CID 67924036
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
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213
1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
CID 123495791
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
4-[2-(4-butylphenyl)ethynyl]-2-fluorobenzonitrile
CID 67820029
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112514

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-butylphenyl)ethynyl]-2,6-difluoropyridine?
The IUPAC name of 3-[2-(4-butylphenyl)ethynyl]-2,6-difluoropyridine (CID 19765720) is 3-[2-(4-butylphenyl)ethynyl]-2,6-difluoropyridine.
What is the SMILES notation for 3-[2-(4-butylphenyl)ethynyl]-2,6-difluoropyridine?
The canonical SMILES for 3-[2-(4-butylphenyl)ethynyl]-2,6-difluoropyridine is CCCCc1ccc(C#Cc2ccc(F)nc2F)cc1.
What is the InChIKey of 3-[2-(4-butylphenyl)ethynyl]-2,6-difluoropyridine?
The InChIKey is CWJDCBLLSHUMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N/c1-2-3-4-13-5-7-14(8-6-13)9-10-15-11-12-16(18)20-17(15)19/h5-8,11-12H,2-4H2,1H3.
What are the key properties of 3-[2-(4-butylphenyl)ethynyl]-2,6-difluoropyridine?
3-[2-(4-butylphenyl)ethynyl]-2,6-difluoropyridine has a molecular weight of 271.31 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-butylphenyl)ethynyl]-2,6-difluoropyridine is sourced from PubChem (CID 19765720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).