2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene

C23H26F4 — CID 139848164

IUPAC2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCCc1cc(F)c(C2CCc3cc(F)c(F)cc3C2)c(F)c1
InChIInChI=1S/C23H26F4/c1-2-3-4-5-6-7-15-10-21(26)23(22(27)11-15)17-9-8-16-13-19(24)20(25)14-18(16)12-17/h10-11,13-14,17H,2-9,12H2,1H3
InChIKeyPHNOBOSKUJPGQI-UHFFFAOYSA-N
MW378.45 g/mol
LogP7.03
Rot. Bonds7

About 2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene

2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene (PubChem CID 139848164) has the molecular formula C23H26F4 and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene
PubChem CID139848164
Molecular FormulaC23H26F4
Molecular Weight378.45 g/mol
Exact Mass378.20
IUPAC Name2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCCc1cc(F)c(C2CCc3cc(F)c(F)cc3C2)c(F)c1
InChIInChI=1S/C23H26F4/c1-2-3-4-5-6-7-15-10-21(26)23(22(27)11-15)17-9-8-16-13-19(24)20(25)14-18(16)12-17/h10-11,13-14,17H,2-9,12H2,1H3
InChIKeyPHNOBOSKUJPGQI-UHFFFAOYSA-N
XLogP7.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 57.03
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-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139849618
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-(4-butyl-2,6-difluorophenyl)-6-[2-(3,4-difluorophenyl)ethynyl]-7-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852782
2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139847987
6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849819
2-(2,6-difluoro-4-pentylphenyl)-5,7-difluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853393
2-(2,6-difluoro-4-pentylphenyl)-7-fluoro-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
CID 139852058
6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848050
2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849351
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene (CID 139848164) is 2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene is CCCCCCCc1cc(F)c(C2CCc3cc(F)c(F)cc3C2)c(F)c1.
What is the InChIKey of 2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene?
The InChIKey is PHNOBOSKUJPGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4/c1-2-3-4-5-6-7-15-10-21(26)23(22(27)11-15)17-9-8-16-13-19(24)20(25)14-18(16)12-17/h10-11,13-14,17H,2-9,12H2,1H3.
What are the key properties of 2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene?
2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 378.45 g/mol, XLogP of 7.03, 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)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139848164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).