6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene

C22H21F5O — CID 139952155

IUPAC6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene
SMILESCCCCCc1ccc(C2=Cc3cc(F)c(OC(F)(F)F)c(F)c3CC2)cc1
InChIInChI=1S/C22H21F5O/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-11-18-17(12-16)13-19(23)21(20(18)24)28-22(25,26)27/h6-9,12-13H,2-5,10-11H2,1H3
InChIKeyJUYSHBKTPNNUQO-UHFFFAOYSA-N
MW396.40 g/mol
LogP7.08
Rot. Bonds6

About 6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene

6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene (PubChem CID 139952155) has the molecular formula C22H21F5O and a molecular weight of 396.40 g/mol. Its IUPAC name is 6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene.

Molecular Properties

Compound Name6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene
PubChem CID139952155
Molecular FormulaC22H21F5O
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene
SMILESCCCCCc1ccc(C2=Cc3cc(F)c(OC(F)(F)F)c(F)c3CC2)cc1
InChIInChI=1S/C22H21F5O/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-11-18-17(12-16)13-19(23)21(20(18)24)28-22(25,26)27/h6-9,12-13H,2-5,10-11H2,1H3
InChIKeyJUYSHBKTPNNUQO-UHFFFAOYSA-N
XLogP7.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.40
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7,8-difluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene
CID 139960274
6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139952140
3-(4-butylphenyl)-6,8-difluoro-7-(4-fluorophenyl)-1,2-dihydronaphthalene
CID 139951883
5,7-difluoro-2-(4-pentylphenyl)-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849085
3-(4-butylphenyl)-7-fluoro-1,2-dihydronaphthalene;3-(4-ethylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene;7-fluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene
CID 158815759
3-(4-butylphenyl)-6,7-difluoro-1,2-dihydronaphthalene
CID 139961229
6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-pentyl-1,2-dihydronaphthalene
CID 139952098
3-(2,6-difluoro-4-propylphenyl)-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-1,2-dihydronaphthalene
CID 139960496
7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-(4-ethyl-2-fluorophenyl)-8-fluoro-1,2-dihydronaphthalene
CID 139960554
3-[2-(4-butylcyclohexyl)ethyl]-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene
CID 139952221
4-[[3,5-difluoro-4-(trifluoromethoxy)phenoxy]-difluoromethyl]-3,5-difluoro-2-(4-pentylphenyl)phenol
CID 173325759
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-7-pentyl-9H-fluorene
CID 139883527

Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene?
The IUPAC name of 6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene (CID 139952155) is 6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene.
What is the SMILES notation for 6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene?
The canonical SMILES for 6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene is CCCCCc1ccc(C2=Cc3cc(F)c(OC(F)(F)F)c(F)c3CC2)cc1.
What is the InChIKey of 6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene?
The InChIKey is JUYSHBKTPNNUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F5O/c1-2-3-4-5-14-6-8-15(9-7-14)16-10-11-18-17(12-16)13-19(23)21(20(18)24)28-22(25,26)27/h6-9,12-13H,2-5,10-11H2,1H3.
What are the key properties of 6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene?
6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene has a molecular weight of 396.40 g/mol, XLogP of 7.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene is sourced from PubChem (CID 139952155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).