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

C27H23F3 — CID 139853124

IUPAC6-[2-(2,3-difluorophenyl)ethynyl]-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCc1ccc(C2CCc3cc(C#Cc4cccc(F)c4F)ccc3C2)c(F)c1
InChIInChI=1S/C27H23F3/c1-2-4-18-9-14-24(26(29)16-18)23-13-12-21-15-19(8-11-22(21)17-23)7-10-20-5-3-6-25(28)27(20)30/h3,5-6,8-9,11,14-16,23H,2,4,12-13,17H2,1H3
InChIKeySKKIVUXOMKJJPU-UHFFFAOYSA-N
MW404.48 g/mol
LogP6.73
Rot. Bonds3

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

6-[2-(2,3-difluorophenyl)ethynyl]-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139853124) has the molecular formula C27H23F3 and a molecular weight of 404.48 g/mol. Its IUPAC name is 6-[2-(2,3-difluorophenyl)ethynyl]-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-[2-(2,3-difluorophenyl)ethynyl]-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID139853124
Molecular FormulaC27H23F3
Molecular Weight404.48 g/mol
Exact Mass404.18
IUPAC Name6-[2-(2,3-difluorophenyl)ethynyl]-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCc1ccc(C2CCc3cc(C#Cc4cccc(F)c4F)ccc3C2)c(F)c1
InChIInChI=1S/C27H23F3/c1-2-4-18-9-14-24(26(29)16-18)23-13-12-21-15-19(8-11-22(21)17-23)7-10-20-5-3-6-25(28)27(20)30/h3,5-6,8-9,11,14-16,23H,2,4,12-13,17H2,1H3
InChIKeySKKIVUXOMKJJPU-UHFFFAOYSA-N
XLogP6.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 56.73
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

2-(4-butyl-2-fluorophenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853455
2-(4-butylphenyl)-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853434
2-(4-ethyl-2-fluorophenyl)-6-propyl-1,2,3,4-tetrahydronaphthalene
CID 139848552
2-(4-butyl-2-fluorophenyl)-6-propyl-1,2,3,4-tetrahydronaphthalene
CID 139848519
6-(2,3-difluorophenyl)-7-fluoro-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853591
2-butyl-6-[2-(2,3-difluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852285
2-(2-fluoro-4-pentylphenyl)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139853489
7-fluoro-2-(2-fluoro-4-pentylphenyl)-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852444
1,2-difluoro-3-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112430
2-(2-fluoro-4-propylphenyl)-6-[4-(trifluoromethoxy)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139852973
6-(1-fluoro-6-propylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848462
2-(4-butylphenyl)-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852995

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-difluorophenyl)ethynyl]-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-[2-(2,3-difluorophenyl)ethynyl]-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene (CID 139853124) is 6-[2-(2,3-difluorophenyl)ethynyl]-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-[2-(2,3-difluorophenyl)ethynyl]-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-[2-(2,3-difluorophenyl)ethynyl]-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene is CCCc1ccc(C2CCc3cc(C#Cc4cccc(F)c4F)ccc3C2)c(F)c1.
What is the InChIKey of 6-[2-(2,3-difluorophenyl)ethynyl]-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is SKKIVUXOMKJJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3/c1-2-4-18-9-14-24(26(29)16-18)23-13-12-21-15-19(8-11-22(21)17-23)7-10-20-5-3-6-25(28)27(20)30/h3,5-6,8-9,11,14-16,23H,2,4,12-13,17H2,1H3.
What are the key properties of 6-[2-(2,3-difluorophenyl)ethynyl]-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene?
6-[2-(2,3-difluorophenyl)ethynyl]-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 404.48 g/mol, XLogP of 6.73, 3 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]-2-(2-fluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139853124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).