3-(4-butyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene

C21H22F2O — CID 139961426

IUPAC3-(4-butyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene
SMILESCCCCc1ccc(C2=Cc3cc(F)c(OC)cc3CC2)c(F)c1
InChIInChI=1S/C21H22F2O/c1-3-4-5-14-6-9-18(19(22)10-14)16-8-7-15-13-21(24-2)20(23)12-17(15)11-16/h6,9-13H,3-5,7-8H2,1-2H3
InChIKeyGSRRVWYOBVEOJI-UHFFFAOYSA-N
MW328.40 g/mol
LogP5.80
Rot. Bonds5

About 3-(4-butyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene

3-(4-butyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene (PubChem CID 139961426) has the molecular formula C21H22F2O and a molecular weight of 328.40 g/mol. Its IUPAC name is 3-(4-butyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene.

Molecular Properties

Compound Name3-(4-butyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene
PubChem CID139961426
Molecular FormulaC21H22F2O
Molecular Weight328.40 g/mol
Exact Mass328.16
IUPAC Name3-(4-butyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene
SMILESCCCCc1ccc(C2=Cc3cc(F)c(OC)cc3CC2)c(F)c1
InChIInChI=1S/C21H22F2O/c1-3-4-5-14-6-9-18(19(22)10-14)16-8-7-15-13-21(24-2)20(23)12-17(15)11-16/h6,9-13H,3-5,7-8H2,1-2H3
InChIKeyGSRRVWYOBVEOJI-UHFFFAOYSA-N
XLogP5.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.40
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-3-(2-fluoro-4-pentylphenyl)-7-methoxy-1,2-dihydronaphthalene
CID 139961212
3-(4-ethyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene
CID 139961429
6-fluoro-3-(2-fluoro-4-propylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139961115
3-(2,3-difluoro-4-propylphenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene
CID 139961178
3-(4-ethylphenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene
CID 139961130
6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene
CID 139961109
3-(4-ethyl-2-fluorophenyl)-6-fluoro-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139961089
3-(4-butyl-2,3-difluorophenyl)-7-(2,3-difluoro-4-methoxyphenyl)-6-fluoro-1,2-dihydronaphthalene
CID 139961395
3-(4-butylphenyl)-6,7-difluoro-1,2-dihydronaphthalene
CID 139961229
3-(4-butyl-2,6-difluorophenyl)-6,7-difluoro-1,2-dihydronaphthalene
CID 139961103
3-(4-butylphenyl)-7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene
CID 139961104
3-(4-butyl-2,6-difluorophenyl)-6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139961399

Frequently Asked Questions

What is the IUPAC name of 3-(4-butyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene?
The IUPAC name of 3-(4-butyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene (CID 139961426) is 3-(4-butyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene.
What is the SMILES notation for 3-(4-butyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene?
The canonical SMILES for 3-(4-butyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene is CCCCc1ccc(C2=Cc3cc(F)c(OC)cc3CC2)c(F)c1.
What is the InChIKey of 3-(4-butyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene?
The InChIKey is GSRRVWYOBVEOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O/c1-3-4-5-14-6-9-18(19(22)10-14)16-8-7-15-13-21(24-2)20(23)12-17(15)11-16/h6,9-13H,3-5,7-8H2,1-2H3.
What are the key properties of 3-(4-butyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene?
3-(4-butyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene has a molecular weight of 328.40 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene is sourced from PubChem (CID 139961426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).