5,7-difluoro-2-pentyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene

C23H21F5 — CID 58839594

IUPAC5,7-difluoro-2-pentyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCC1CCc2c(cc(F)c(C#Cc3cc(F)c(F)c(F)c3)c2F)C1
InChIInChI=1S/C23H21F5/c1-2-3-4-5-14-6-8-17-16(10-14)13-19(24)18(22(17)27)9-7-15-11-20(25)23(28)21(26)12-15/h11-14H,2-6,8,10H2,1H3
InChIKeyIPOYEAHNCDIHFE-UHFFFAOYSA-N
MW392.41 g/mol
LogP6.47
Rot. Bonds4

About 5,7-difluoro-2-pentyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene

5,7-difluoro-2-pentyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 58839594) has the molecular formula C23H21F5 and a molecular weight of 392.41 g/mol. Its IUPAC name is 5,7-difluoro-2-pentyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5,7-difluoro-2-pentyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID58839594
Molecular FormulaC23H21F5
Molecular Weight392.41 g/mol
Exact Mass392.16
IUPAC Name5,7-difluoro-2-pentyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCC1CCc2c(cc(F)c(C#Cc3cc(F)c(F)c(F)c3)c2F)C1
InChIInChI=1S/C23H21F5/c1-2-3-4-5-14-6-8-17-16(10-14)13-19(24)18(22(17)27)9-7-15-11-20(25)23(28)21(26)12-15/h11-14H,2-6,8,10H2,1H3
InChIKeyIPOYEAHNCDIHFE-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.41
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate
CID 174156983
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-[2-(4-ethyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 162705146
2-butyl-5,7-difluoro-6-[2-[4-[2-(3-fluoro-4-isothiocyanato-2-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 169279853
2-butyl-6-[2-[4-(3,5-difluoro-4-isothiocyanatophenyl)-3-methylphenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 170444195
6-[2-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]-3,5-difluorophenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279769
6-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-methylphenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 162705144
6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848507
5,7-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848586
5,7-difluoro-6-[2-[4-[(E)-2-(4-isothiocyanatophenyl)ethenyl]phenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
CID 169279831
2-butyl-6-[2-[4-[4-[(E)-2-(2-ethyl-4-isothiocyanatophenyl)ethenyl]phenyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 169279765
6,7-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139848305

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-pentyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5,7-difluoro-2-pentyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene (CID 58839594) is 5,7-difluoro-2-pentyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5,7-difluoro-2-pentyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5,7-difluoro-2-pentyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene is CCCCCC1CCc2c(cc(F)c(C#Cc3cc(F)c(F)c(F)c3)c2F)C1.
What is the InChIKey of 5,7-difluoro-2-pentyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is IPOYEAHNCDIHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5/c1-2-3-4-5-14-6-8-17-16(10-14)13-19(24)18(22(17)27)9-7-15-11-20(25)23(28)21(26)12-15/h11-14H,2-6,8,10H2,1H3.
What are the key properties of 5,7-difluoro-2-pentyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene?
5,7-difluoro-2-pentyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 392.41 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-2-pentyl-6-[2-(3,4,5-trifluorophenyl)ethynyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 58839594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).