2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene

C23H27F3 — CID 139849618

IUPAC2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCCc1cc(F)c(C2CCc3cc(F)ccc3C2)c(F)c1
InChIInChI=1S/C23H27F3/c1-2-3-4-5-6-7-16-12-21(25)23(22(26)13-16)19-9-8-18-15-20(24)11-10-17(18)14-19/h10-13,15,19H,2-9,14H2,1H3
InChIKeyXSPNUKXPBBAMRK-UHFFFAOYSA-N
MW360.46 g/mol
LogP6.89
Rot. Bonds7

About 2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene

2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene (PubChem CID 139849618) has the molecular formula C23H27F3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene
PubChem CID139849618
Molecular FormulaC23H27F3
Molecular Weight360.46 g/mol
Exact Mass360.21
IUPAC Name2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCCc1cc(F)c(C2CCc3cc(F)ccc3C2)c(F)c1
InChIInChI=1S/C23H27F3/c1-2-3-4-5-6-7-16-12-21(25)23(22(26)13-16)19-9-8-18-15-20(24)11-10-17(18)14-19/h10-13,15,19H,2-9,14H2,1H3
InChIKeyXSPNUKXPBBAMRK-UHFFFAOYSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 56.89
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

2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139848164
6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848041
2-(2,6-difluoro-4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139849076
2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139847987
6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848050
2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139849248
4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile
CID 139852388
2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849351
6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849747
2-(4-but-3-enyl-2,6-difluorophenyl)-7-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139848317
6-but-3-enyl-2-(2,6-difluoro-4-propylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139849868
2-(2,6-difluoro-4-propylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849153

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene (CID 139849618) is 2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene is CCCCCCCc1cc(F)c(C2CCc3cc(F)ccc3C2)c(F)c1.
What is the InChIKey of 2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene?
The InChIKey is XSPNUKXPBBAMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3/c1-2-3-4-5-6-7-16-12-21(25)23(22(26)13-16)19-9-8-18-15-20(24)11-10-17(18)14-19/h10-13,15,19H,2-9,14H2,1H3.
What are the key properties of 2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene?
2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 360.46 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139849618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).