6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene

C22H20F6O — CID 139952098

IUPAC6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene
SMILESCCCCCC1=Cc2cc(F)c(-c3ccc(OC(F)(F)F)c(F)c3)c(F)c2CC1
InChIInChI=1S/C22H20F6O/c1-2-3-4-5-13-6-8-16-15(10-13)12-18(24)20(21(16)25)14-7-9-19(17(23)11-14)29-22(26,27)28/h7,9-12H,2-6,8H2,1H3
InChIKeyABBIBTRFWYGTEV-UHFFFAOYSA-N
MW414.39 g/mol
LogP7.58
Rot. Bonds6

About 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene

6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene (PubChem CID 139952098) has the molecular formula C22H20F6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene.

Molecular Properties

Compound Name6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene
PubChem CID139952098
Molecular FormulaC22H20F6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene
SMILESCCCCCC1=Cc2cc(F)c(-c3ccc(OC(F)(F)F)c(F)c3)c(F)c2CC1
InChIInChI=1S/C22H20F6O/c1-2-3-4-5-13-6-8-16-15(10-13)12-18(24)20(21(16)25)14-7-9-19(17(23)11-14)29-22(26,27)28/h7,9-12H,2-6,8H2,1H3
InChIKeyABBIBTRFWYGTEV-UHFFFAOYSA-N
XLogP7.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.39
LogP ≤ 57.58
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

6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139952091
6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139952140
6,8-difluoro-3-heptyl-7-(3,4,5-trifluorophenyl)-1,2-dihydronaphthalene
CID 139952245
8-fluoro-3-hexyl-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139960330
8-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-propyl-1,2-dihydronaphthalene
CID 139960579
3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene
CID 139952221
6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139952159
8-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-propylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139960658
6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-propyl-1,2-dihydronaphthalene
CID 139961192
6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139952031
2-[3,5-difluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]-5-pentylpyrimidine
CID 18348269
6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139952155

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene?
The IUPAC name of 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene (CID 139952098) is 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene.
What is the SMILES notation for 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene?
The canonical SMILES for 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene is CCCCCC1=Cc2cc(F)c(-c3ccc(OC(F)(F)F)c(F)c3)c(F)c2CC1.
What is the InChIKey of 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene?
The InChIKey is ABBIBTRFWYGTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6O/c1-2-3-4-5-13-6-8-16-15(10-13)12-18(24)20(21(16)25)14-7-9-19(17(23)11-14)29-22(26,27)28/h7,9-12H,2-6,8H2,1H3.
What are the key properties of 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene?
6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene has a molecular weight of 414.39 g/mol, XLogP of 7.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene is sourced from PubChem (CID 139952098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).