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

C20H15F7O — CID 139948944

IUPAC6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-propyl-1,4-dihydronaphthalene
SMILESCCCC1=CCc2c(cc(F)c(-c3cc(F)c(OC(F)(F)F)c(F)c3)c2F)C1
InChIInChI=1S/C20H15F7O/c1-2-3-10-4-5-13-11(6-10)7-14(21)17(18(13)24)12-8-15(22)19(16(23)9-12)28-20(25,26)27/h4,7-9H,2-3,5-6H2,1H3
InChIKeyPAIYHDNVJANPNW-UHFFFAOYSA-N
MW404.33 g/mol
LogP6.63
Rot. Bonds4

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

6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-propyl-1,4-dihydronaphthalene (PubChem CID 139948944) has the molecular formula C20H15F7O and a molecular weight of 404.33 g/mol. Its IUPAC name is 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-propyl-1,4-dihydronaphthalene.

Molecular Properties

Compound Name6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-propyl-1,4-dihydronaphthalene
PubChem CID139948944
Molecular FormulaC20H15F7O
Molecular Weight404.33 g/mol
Exact Mass404.10
IUPAC Name6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-propyl-1,4-dihydronaphthalene
SMILESCCCC1=CCc2c(cc(F)c(-c3cc(F)c(OC(F)(F)F)c(F)c3)c2F)C1
InChIInChI=1S/C20H15F7O/c1-2-3-10-4-5-13-11(6-10)7-14(21)17(18(13)24)12-8-15(22)19(16(23)9-12)28-20(25,26)27/h4,7-9H,2-3,5-6H2,1H3
InChIKeyPAIYHDNVJANPNW-UHFFFAOYSA-N
XLogP6.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.33
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-hexyl-1,4-dihydronaphthalene
CID 139949009
5,7-difluoro-2-[2-(4-propylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948743
2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948948
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-(4-butyl-2,6-difluorophenyl)-5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139948831
2-[2-(4-butylcyclohexyl)ethyl]-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
CID 139948908
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-7-pentyl-9H-fluorene
CID 139883527
5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-2-propyl-1,4-dihydronaphthalene
CID 139960799
2-(2,6-difluoro-4-propylphenyl)-6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-fluoro-1,4-dihydronaphthalene
CID 139961670
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-7-ethyl-1,3-difluoro-9H-fluorene
CID 139884229
5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139949001

Frequently Asked Questions

What is the IUPAC name of 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-propyl-1,4-dihydronaphthalene?
The IUPAC name of 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-propyl-1,4-dihydronaphthalene (CID 139948944) is 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-propyl-1,4-dihydronaphthalene.
What is the SMILES notation for 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-propyl-1,4-dihydronaphthalene?
The canonical SMILES for 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-propyl-1,4-dihydronaphthalene is CCCC1=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-propyl-1,4-dihydronaphthalene?
The InChIKey is PAIYHDNVJANPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F7O/c1-2-3-10-4-5-13-11(6-10)7-14(21)17(18(13)24)12-8-15(22)19(16(23)9-12)28-20(25,26)27/h4,7-9H,2-3,5-6H2,1H3.
What are the key properties of 6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-propyl-1,4-dihydronaphthalene?
6-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-5,7-difluoro-2-propyl-1,4-dihydronaphthalene has a molecular weight of 404.33 g/mol, XLogP of 6.63, 4 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-propyl-1,4-dihydronaphthalene is sourced from PubChem (CID 139948944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).