2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene

C28H24F4 — CID 139852567

IUPAC2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCc1cc(F)c(C2CCc3c(ccc(C#Cc4ccc(F)cc4)c3F)C2)c(F)c1
InChIInChI=1S/C28H24F4/c1-2-3-4-19-15-25(30)27(26(31)16-19)22-11-14-24-21(17-22)10-9-20(28(24)32)8-5-18-6-12-23(29)13-7-18/h6-7,9-10,12-13,15-16,22H,2-4,11,14,17H2,1H3
InChIKeyQPMDBBCERPQYOD-UHFFFAOYSA-N
MW436.49 g/mol
LogP7.26
Rot. Bonds4

About 2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene

2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139852567) has the molecular formula C28H24F4 and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID139852567
Molecular FormulaC28H24F4
Molecular Weight436.49 g/mol
Exact Mass436.18
IUPAC Name2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCc1cc(F)c(C2CCc3c(ccc(C#Cc4ccc(F)cc4)c3F)C2)c(F)c1
InChIInChI=1S/C28H24F4/c1-2-3-4-19-15-25(30)27(26(31)16-19)22-11-14-24-21(17-22)10-9-20(28(24)32)8-5-18-6-12-23(29)13-7-18/h6-7,9-10,12-13,15-16,22H,2-4,11,14,17H2,1H3
InChIKeyQPMDBBCERPQYOD-UHFFFAOYSA-N
XLogP7.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 57.26
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-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848050
2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139847987
2-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852782
2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848680
2-(4-butyl-2,3-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852453
2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139849618
2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849351
6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-pentylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139852272
2-(2,6-difluoro-4-pentylphenyl)-7-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852058
7-fluoro-2-(2-fluoro-4-pentylphenyl)-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852444
6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849819
6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848041

Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene (CID 139852567) is 2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene is CCCCc1cc(F)c(C2CCc3c(ccc(C#Cc4ccc(F)cc4)c3F)C2)c(F)c1.
What is the InChIKey of 2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is QPMDBBCERPQYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4/c1-2-3-4-19-15-25(30)27(26(31)16-19)22-11-14-24-21(17-22)10-9-20(28(24)32)8-5-18-6-12-23(29)13-7-18/h6-7,9-10,12-13,15-16,22H,2-4,11,14,17H2,1H3.
What are the key properties of 2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 436.49 g/mol, XLogP of 7.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-[2-(4-fluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139852567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).