2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene

C24H26F6O — CID 139849351

IUPAC2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCCc1cc(F)c(C2CCc3c(ccc(OC(F)(F)F)c3F)C2)c(F)c1
InChIInChI=1S/C24H26F6O/c1-2-3-4-5-6-7-15-12-19(25)22(20(26)13-15)17-8-10-18-16(14-17)9-11-21(23(18)27)31-24(28,29)30/h9,11-13,17H,2-8,10,14H2,1H3
InChIKeyBNQTWPAZJQCJCX-UHFFFAOYSA-N
MW444.46 g/mol
LogP7.79
Rot. Bonds8

About 2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene

2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139849351) has the molecular formula C24H26F6O and a molecular weight of 444.46 g/mol. Its IUPAC name is 2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
PubChem CID139849351
Molecular FormulaC24H26F6O
Molecular Weight444.46 g/mol
Exact Mass444.19
IUPAC Name2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCCc1cc(F)c(C2CCc3c(ccc(OC(F)(F)F)c3F)C2)c(F)c1
InChIInChI=1S/C24H26F6O/c1-2-3-4-5-6-7-15-12-19(25)22(20(26)13-15)17-8-10-18-16(14-17)9-11-21(23(18)27)31-24(28,29)30/h9,11-13,17H,2-8,10,14H2,1H3
InChIKeyBNQTWPAZJQCJCX-UHFFFAOYSA-N
XLogP7.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-butyl-2,6-difluorophenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848680
5-fluoro-2-(2-fluoro-4-hexylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848029
2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848787
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
6-butyl-1-fluoro-2-[5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]naphthalene
CID 139849545
2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139849618
2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139848164
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
5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849085
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)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (CID 139849351) is 2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is CCCCCCCc1cc(F)c(C2CCc3c(ccc(OC(F)(F)F)c3F)C2)c(F)c1.
What is the InChIKey of 2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is BNQTWPAZJQCJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6O/c1-2-3-4-5-6-7-15-12-19(25)22(20(26)13-15)17-8-10-18-16(14-17)9-11-21(23(18)27)31-24(28,29)30/h9,11-13,17H,2-8,10,14H2,1H3.
What are the key properties of 2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?
2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 444.46 g/mol, XLogP of 7.79, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139849351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).