5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene

C25H32F2 — CID 139849152

IUPAC5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCCc1ccc(CCC2CCc3c(ccc(F)c3F)C2)cc1
InChIInChI=1S/C25H32F2/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)12-13-21-14-16-23-22(18-21)15-17-24(26)25(23)27/h8-11,15,17,21H,2-7,12-14,16,18H2,1H3
InChIKeyGFNKDMNOURRZPJ-UHFFFAOYSA-N
MW370.53 g/mol
LogP7.22
Rot. Bonds9

About 5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene

5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139849152) has the molecular formula C25H32F2 and a molecular weight of 370.53 g/mol. Its IUPAC name is 5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID139849152
Molecular FormulaC25H32F2
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCCc1ccc(CCC2CCc3c(ccc(F)c3F)C2)cc1
InChIInChI=1S/C25H32F2/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)12-13-21-14-16-23-22(18-21)15-17-24(26)25(23)27/h8-11,15,17,21H,2-7,12-14,16,18H2,1H3
InChIKeyGFNKDMNOURRZPJ-UHFFFAOYSA-N
XLogP7.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849708
6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848684
2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139847987
7,8-difluoro-2-(4-heptylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139848195
2-[2-(4-butyl-2,6-difluorophenyl)ethyl]-7,8-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139849189
2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-hexylnaphthalene
CID 139849579
6-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]-5,7-difluoro-2-[2-(4-pentylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139853689
5,6-difluoro-2-[2-(2-fluoro-4-methylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139849607
5-fluoro-2-heptyl-6-prop-1-ynyl-1,2,3,4-tetrahydronaphthalene
CID 58718952
2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500542
2-butyl-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852102
6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848507

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene (CID 139849152) is 5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene is CCCCCCCc1ccc(CCC2CCc3c(ccc(F)c3F)C2)cc1.
What is the InChIKey of 5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is GFNKDMNOURRZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)12-13-21-14-16-23-22(18-21)15-17-24(26)25(23)27/h8-11,15,17,21H,2-7,12-14,16,18H2,1H3.
What are the key properties of 5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene?
5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 370.53 g/mol, XLogP of 7.22, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139849152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).