6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene

C23H21F7O — CID 139949009

IUPAC6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene
SMILESCCCCCCC1=CCc2c(cc(F)c(-c3cc(F)c(OC(F)(F)F)c(F)c3)c2F)C1
InChIInChI=1S/C23H21F7O/c1-2-3-4-5-6-13-7-8-16-14(9-13)10-17(24)20(21(16)27)15-11-18(25)22(19(26)12-15)31-23(28,29)30/h7,10-12H,2-6,8-9H2,1H3
InChIKeyGQCVIYJOFSAUES-UHFFFAOYSA-N
MW446.41 g/mol
LogP7.80
Rot. Bonds7

About 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene

6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene (PubChem CID 139949009) has the molecular formula C23H21F7O and a molecular weight of 446.41 g/mol. Its IUPAC name is 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene.

Molecular Properties

Compound Name6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene
PubChem CID139949009
Molecular FormulaC23H21F7O
Molecular Weight446.41 g/mol
Exact Mass446.15
IUPAC Name6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene
SMILESCCCCCCC1=CCc2c(cc(F)c(-c3cc(F)c(OC(F)(F)F)c(F)c3)c2F)C1
InChIInChI=1S/C23H21F7O/c1-2-3-4-5-6-13-7-8-16-14(9-13)10-17(24)20(21(16)27)15-11-18(25)22(19(26)12-15)31-23(28,29)30/h7,10-12H,2-6,8-9H2,1H3
InChIKeyGQCVIYJOFSAUES-UHFFFAOYSA-N
XLogP7.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.41
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-propyl-1,4-dihydronaphthalene
CID 139948944
2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
CID 139948913
5,7-difluoro-2-[2-(4-hexylcyclohexyl)ethyl]-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139948696
2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948948
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-7-pentyl-9H-fluorene
CID 139883527
5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948743
5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139949001
2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
CID 139948908
2-(4-butyl-2,6-difluorophenyl)-5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139948831
5-fluoro-2-hexyl-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139960719
5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene
CID 139948737
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1-fluoro-7-hexyl-9H-fluorene
CID 139883973

Frequently Asked Questions

What is the IUPAC name of 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene?
The IUPAC name of 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene (CID 139949009) is 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene.
What is the SMILES notation for 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene?
The canonical SMILES for 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene is CCCCCCC1=CCc2c(cc(F)c(-c3cc(F)c(OC(F)(F)F)c(F)c3)c2F)C1.
What is the InChIKey of 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene?
The InChIKey is GQCVIYJOFSAUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F7O/c1-2-3-4-5-6-13-7-8-16-14(9-13)10-17(24)20(21(16)27)15-11-18(25)22(19(26)12-15)31-23(28,29)30/h7,10-12H,2-6,8-9H2,1H3.
What are the key properties of 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene?
6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene has a molecular weight of 446.41 g/mol, XLogP of 7.80, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene is sourced from PubChem (CID 139949009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).