3-(4-butylphenyl)-7-fluoro-1,2-dihydronaphthalene;3-(4-ethylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene;7-fluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene

C60H61F5O — CID 158815759

IUPAC3-(4-butylphenyl)-7-fluoro-1,2-dihydronaphthalene;3-(4-ethylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene;7-fluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene
SMILESCCCCCc1ccc(C2=Cc3ccc(F)cc3CC2)cc1.CCCCc1ccc(C2=Cc3ccc(F)cc3CC2)cc1.CCc1ccc(C2=Cc3ccc(OC(F)(F)F)cc3CC2)cc1
InChIInChI=1S/C21H23F.C20H21F.C19H17F3O/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-11-20-15-21(22)13-12-19(20)14-18;1-2-3-4-15-5-7-16(8-6-15)17-9-10-19-14-20(21)12-11-18(19)13-17;1-2-13-3-5-14(6-4-13)15-7-8-17-12-18(23-19(20,21)22)10-9-16(17)11-15/h6-9,12-15H,2-5,10-11H2,1H3;5-8,11-14H,2-4,9-10H2,1H3;3-6,9-12H,2,7-8H2,1H3
InChIKeyIVGAGCHQYLPGMN-UHFFFAOYSA-N
MW893.14 g/mol
LogP17.33
Rot. Bonds12

About 3-(4-butylphenyl)-7-fluoro-1,2-dihydronaphthalene;3-(4-ethylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene;7-fluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene

3-(4-butylphenyl)-7-fluoro-1,2-dihydronaphthalene;3-(4-ethylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene;7-fluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene (PubChem CID 158815759) has the molecular formula C60H61F5O and a molecular weight of 893.14 g/mol. Its IUPAC name is 3-(4-butylphenyl)-7-fluoro-1,2-dihydronaphthalene;3-(4-ethylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene;7-fluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene.

Molecular Properties

Compound Name3-(4-butylphenyl)-7-fluoro-1,2-dihydronaphthalene;3-(4-ethylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene;7-fluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene
PubChem CID158815759
Molecular FormulaC60H61F5O
Molecular Weight893.14 g/mol
Exact Mass892.46
IUPAC Name3-(4-butylphenyl)-7-fluoro-1,2-dihydronaphthalene;3-(4-ethylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene;7-fluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene
SMILESCCCCCc1ccc(C2=Cc3ccc(F)cc3CC2)cc1.CCCCc1ccc(C2=Cc3ccc(F)cc3CC2)cc1.CCc1ccc(C2=Cc3ccc(OC(F)(F)F)cc3CC2)cc1
InChIInChI=1S/C21H23F.C20H21F.C19H17F3O/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-11-20-15-21(22)13-12-19(20)14-18;1-2-3-4-15-5-7-16(8-6-15)17-9-10-19-14-20(21)12-11-18(19)13-17;1-2-13-3-5-14(6-4-13)15-7-8-17-12-18(23-19(20,21)22)10-9-16(17)11-15/h6-9,12-15H,2-5,10-11H2,1H3;5-8,11-14H,2-4,9-10H2,1H3;3-6,9-12H,2,7-8H2,1H3
InChIKeyIVGAGCHQYLPGMN-UHFFFAOYSA-N
XLogP17.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.14
LogP ≤ 517.33
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'}

Analyze 3-(4-butylphenyl)-7-fluoro-1,2-dihydronaphthalene;3-(4-ethylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene;7-fluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene with MolForge

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Related Compounds

2-pentyl-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377916
3-(4-butylphenyl)-6,7-difluoro-1,2-dihydronaphthalene
CID 139961229
6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139952155
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139951864
3-(4-ethyl-2-fluorophenyl)-7-fluoro-1,2-dihydronaphthalene
CID 139952241
2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388526
7,8-difluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene
CID 139960274
3-(4-butyl-2,6-difluorophenyl)-6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139961399
3-(4-butylphenyl)-7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene
CID 139961104
1-[(4-butylphenoxy)-difluoromethyl]-4-[(4-ethylphenoxy)-difluoromethyl]benzene
CID 70176489
3-(4-butylphenyl)-6,8-difluoro-7-(4-fluorophenyl)-1,2-dihydronaphthalene
CID 139951883

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-7-fluoro-1,2-dihydronaphthalene;3-(4-ethylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene;7-fluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene?
The IUPAC name of 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) is 3-(4-butylphenyl)-7-fluoro-1,2-dihydronaphthalene;3-(4-ethylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene;7-fluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene.
What is the SMILES notation for 3-(4-butylphenyl)-7-fluoro-1,2-dihydronaphthalene;3-(4-ethylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene;7-fluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene?
The canonical SMILES for 3-(4-butylphenyl)-7-fluoro-1,2-dihydronaphthalene;3-(4-ethylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene;7-fluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene is CCCCCc1ccc(C2=Cc3ccc(F)cc3CC2)cc1.CCCCc1ccc(C2=Cc3ccc(F)cc3CC2)cc1.CCc1ccc(C2=Cc3ccc(OC(F)(F)F)cc3CC2)cc1.
What is the InChIKey of 3-(4-butylphenyl)-7-fluoro-1,2-dihydronaphthalene;3-(4-ethylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene;7-fluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene?
The InChIKey is IVGAGCHQYLPGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F.C20H21F.C19H17F3O/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-11-20-15-21(22)13-12-19(20)14-18;1-2-3-4-15-5-7-16(8-6-15)17-9-10-19-14-20(21)12-11-18(19)13-17;1-2-13-3-5-14(6-4-13)15-7-8-17-12-18(23-19(20,21)22)10-9-16(17)11-15/h6-9,12-15H,2-5,10-11H2,1H3;5-8,11-14H,2-4,9-10H2,1H3;3-6,9-12H,2,7-8H2,1H3.
What are the key properties of 3-(4-butylphenyl)-7-fluoro-1,2-dihydronaphthalene;3-(4-ethylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene;7-fluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene?
3-(4-butylphenyl)-7-fluoro-1,2-dihydronaphthalene;3-(4-ethylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene;7-fluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene has a molecular weight of 893.14 g/mol, XLogP of 17.33, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-7-fluoro-1,2-dihydronaphthalene;3-(4-ethylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene;7-fluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene is sourced from PubChem (CID 158815759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).