2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene

C22H22F2 — CID 139852285

IUPAC2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCC1CCc2cc(C#Cc3cccc(F)c3F)ccc2C1
InChIInChI=1S/C22H22F2/c1-2-3-5-16-9-12-20-15-17(10-13-19(20)14-16)8-11-18-6-4-7-21(23)22(18)24/h4,6-7,10,13,15-16H,2-3,5,9,12,14H2,1H3
InChIKeyRQFHVVNAUXCGNL-UHFFFAOYSA-N
MW324.41 g/mol
LogP5.66
Rot. Bonds3

About 2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene

2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852285) has the molecular formula C22H22F2 and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID139852285
Molecular FormulaC22H22F2
Molecular Weight324.41 g/mol
Exact Mass324.17
IUPAC Name2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCC1CCc2cc(C#Cc3cccc(F)c3F)ccc2C1
InChIInChI=1S/C22H22F2/c1-2-3-5-16-9-12-20-15-17(10-13-19(20)14-16)8-11-18-6-4-7-21(23)22(18)24/h4,6-7,10,13,15-16H,2-3,5,9,12,14H2,1H3
InChIKeyRQFHVVNAUXCGNL-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.41
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(2,3-difluorophenyl)ethynyl]-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139853249
2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853434
2-(4-butyl-2-fluorophenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853455
2-butyl-6-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 169279806
6-[2-(2,3-difluorophenyl)ethynyl]-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853124
2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852113
6-[2-(4-chloro-3-fluorophenyl)ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 58840135
6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279781
2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58840279
2-butyl-6-[2-[4-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 167217742
6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848702
6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 139853435

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene (CID 139852285) is 2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene is CCCCC1CCc2cc(C#Cc3cccc(F)c3F)ccc2C1.
What is the InChIKey of 2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is RQFHVVNAUXCGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2/c1-2-3-5-16-9-12-20-15-17(10-13-19(20)14-16)8-11-18-6-4-7-21(23)22(18)24/h4,6-7,10,13,15-16H,2-3,5,9,12,14H2,1H3.
What are the key properties of 2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 324.41 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).