6-[2-(2,3-difluorophenyl)ethynyl]-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene

C23H23F3 — CID 139853249

IUPAC6-[2-(2,3-difluorophenyl)ethynyl]-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCC1CCc2cc(C#Cc3cccc(F)c3F)c(F)cc2C1
InChIInChI=1S/C23H23F3/c1-2-3-4-6-16-9-10-18-14-19(22(25)15-20(18)13-16)12-11-17-7-5-8-21(24)23(17)26/h5,7-8,14-16H,2-4,6,9-10,13H2,1H3
InChIKeyORJWBGCHCOAKID-UHFFFAOYSA-N
MW356.43 g/mol
LogP6.19
Rot. Bonds4

About 6-[2-(2,3-difluorophenyl)ethynyl]-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene

6-[2-(2,3-difluorophenyl)ethynyl]-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 139853249) has the molecular formula C23H23F3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 6-[2-(2,3-difluorophenyl)ethynyl]-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-[2-(2,3-difluorophenyl)ethynyl]-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene
PubChem CID139853249
Molecular FormulaC23H23F3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name6-[2-(2,3-difluorophenyl)ethynyl]-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCC1CCc2cc(C#Cc3cccc(F)c3F)c(F)cc2C1
InChIInChI=1S/C23H23F3/c1-2-3-4-6-16-9-10-18-14-19(22(25)15-20(18)13-16)12-11-17-7-5-8-21(24)23(17)26/h5,7-8,14-16H,2-4,6,9-10,13H2,1H3
InChIKeyORJWBGCHCOAKID-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852285
6,7-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139848305
2-ethyl-7-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853068
2-[2-(4-pentylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58840279
7-fluoro-2-propyl-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853557
7-fluoro-2-(4-pentylcyclohexyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852083
2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853434
2-butyl-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852113
2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 14298811
5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene
CID 58718952
2-(4-butyl-2-fluorophenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853455
7-fluoro-6-(6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139864767

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-difluorophenyl)ethynyl]-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-[2-(2,3-difluorophenyl)ethynyl]-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene (CID 139853249) is 6-[2-(2,3-difluorophenyl)ethynyl]-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-[2-(2,3-difluorophenyl)ethynyl]-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-[2-(2,3-difluorophenyl)ethynyl]-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene is CCCCCC1CCc2cc(C#Cc3cccc(F)c3F)c(F)cc2C1.
What is the InChIKey of 6-[2-(2,3-difluorophenyl)ethynyl]-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is ORJWBGCHCOAKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3/c1-2-3-4-6-16-9-10-18-14-19(22(25)15-20(18)13-16)12-11-17-7-5-8-21(24)23(17)26/h5,7-8,14-16H,2-4,6,9-10,13H2,1H3.
What are the key properties of 6-[2-(2,3-difluorophenyl)ethynyl]-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene?
6-[2-(2,3-difluorophenyl)ethynyl]-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 356.43 g/mol, XLogP of 6.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,3-difluorophenyl)ethynyl]-7-fluoro-2-pentyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139853249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).