2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-hexylnaphthalene

C26H27F3 — CID 139849579

IUPAC2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-hexylnaphthalene
SMILESCCCCCCc1ccc2c(F)c(C3CCc4c(ccc(F)c4F)C3)ccc2c1
InChIInChI=1S/C26H27F3/c1-2-3-4-5-6-17-7-11-21-18(15-17)8-12-22(25(21)28)19-9-13-23-20(16-19)10-14-24(27)26(23)29/h7-8,10-12,14-15,19H,2-6,9,13,16H2,1H3
InChIKeyRASQEAGGRFKSIT-UHFFFAOYSA-N
MW396.50 g/mol
LogP7.65
Rot. Bonds6

About 2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-hexylnaphthalene

2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-hexylnaphthalene (PubChem CID 139849579) has the molecular formula C26H27F3 and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-hexylnaphthalene.

Molecular Properties

Compound Name2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-hexylnaphthalene
PubChem CID139849579
Molecular FormulaC26H27F3
Molecular Weight396.50 g/mol
Exact Mass396.21
IUPAC Name2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-hexylnaphthalene
SMILESCCCCCCc1ccc2c(F)c(C3CCc4c(ccc(F)c4F)C3)ccc2c1
InChIInChI=1S/C26H27F3/c1-2-3-4-5-6-17-7-11-21-18(15-17)8-12-22(25(21)28)19-9-13-23-20(16-19)10-14-24(27)26(23)29/h7-8,10-12,14-15,19H,2-6,9,13,16H2,1H3
InChIKeyRASQEAGGRFKSIT-UHFFFAOYSA-N
XLogP7.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.50
LogP ≤ 57.65
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

6-butyl-2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoronaphthalene
CID 139849606
2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-propylnaphthalene
CID 139849743
3-fluoro-6-(1-fluoro-6-hexylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849619
6-butyl-1-fluoro-2-[5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene
CID 139849545
1-fluoro-2-[6-[(E)-pent-3-enyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-6-pentylnaphthalene
CID 139848807
2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139847987
5,6,7-trifluoro-2-(2-fluoro-4-heptylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139848991
5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848029
2-(4-ethyl-2-fluorophenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139849259
5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139849152
2-(6-but-2-enoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-6-butyl-1-fluoronaphthalene
CID 139849672
1-fluoro-6-(6-pentylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849138

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-hexylnaphthalene?
The IUPAC name of 2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-hexylnaphthalene (CID 139849579) is 2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-hexylnaphthalene.
What is the SMILES notation for 2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-hexylnaphthalene?
The canonical SMILES for 2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-hexylnaphthalene is CCCCCCc1ccc2c(F)c(C3CCc4c(ccc(F)c4F)C3)ccc2c1.
What is the InChIKey of 2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-hexylnaphthalene?
The InChIKey is RASQEAGGRFKSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3/c1-2-3-4-5-6-17-7-11-21-18(15-17)8-12-22(25(21)28)19-9-13-23-20(16-19)10-14-24(27)26(23)29/h7-8,10-12,14-15,19H,2-6,9,13,16H2,1H3.
What are the key properties of 2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-hexylnaphthalene?
2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-hexylnaphthalene has a molecular weight of 396.50 g/mol, XLogP of 7.65, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-difluoro-1,2,3,4-tetrahydronaphthalen-2-yl)-1-fluoro-6-hexylnaphthalene is sourced from PubChem (CID 139849579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).