3-(4-butylphenyl)-7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene

C28H27F3 — CID 139961104

IUPAC3-(4-butylphenyl)-7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene
SMILESCCCCc1ccc(C2=Cc3cc(F)c(-c4ccc(CC)c(F)c4F)cc3CC2)cc1
InChIInChI=1S/C28H27F3/c1-3-5-6-18-7-9-20(10-8-18)21-11-12-22-16-25(26(29)17-23(22)15-21)24-14-13-19(4-2)27(30)28(24)31/h7-10,13-17H,3-6,11-12H2,1-2H3
InChIKeyVCTLTOWCJFCJIS-UHFFFAOYSA-N
MW420.52 g/mol
LogP8.16
Rot. Bonds6

About 3-(4-butylphenyl)-7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene

3-(4-butylphenyl)-7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene (PubChem CID 139961104) has the molecular formula C28H27F3 and a molecular weight of 420.52 g/mol. Its IUPAC name is 3-(4-butylphenyl)-7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene.

Molecular Properties

Compound Name3-(4-butylphenyl)-7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene
PubChem CID139961104
Molecular FormulaC28H27F3
Molecular Weight420.52 g/mol
Exact Mass420.21
IUPAC Name3-(4-butylphenyl)-7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene
SMILESCCCCc1ccc(C2=Cc3cc(F)c(-c4ccc(CC)c(F)c4F)cc3CC2)cc1
InChIInChI=1S/C28H27F3/c1-3-5-6-18-7-9-20(10-8-18)21-11-12-22-16-25(26(29)17-23(22)15-21)24-14-13-19(4-2)27(30)28(24)31/h7-10,13-17H,3-6,11-12H2,1-2H3
InChIKeyVCTLTOWCJFCJIS-UHFFFAOYSA-N
XLogP8.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-(4-butylphenyl)-6,7-difluoro-1,2-dihydronaphthalene
CID 139961229
7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-3-pentyl-1,2-dihydronaphthalene
CID 139961245
2-(4-butylphenyl)-6-(4-ethyl-2,3-difluorophenyl)-7-fluoro-1,4-dihydronaphthalene
CID 139961493
3-(4-butyl-2,3-difluorophenyl)-7-(2,3-difluoro-4-methoxyphenyl)-6-fluoro-1,2-dihydronaphthalene
CID 139961395
7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-3-(4-propylcyclohexyl)-1,2-dihydronaphthalene
CID 139961179
1-ethyl-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 118911713
7-(4-ethyl-2,3-difluorophenyl)-8-fluoro-3-(2-fluoro-4-propylphenyl)-1,2-dihydronaphthalene
CID 139960643
3-(4-butyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene
CID 139961426
3-(4-butyl-2,3-difluorophenyl)-7-ethyl-8-fluoro-1,2-dihydronaphthalene
CID 139960469
3-(4-butylphenyl)-6,8-difluoro-7-(4-fluorophenyl)-1,2-dihydronaphthalene
CID 139951883
6-fluoro-3-(2-fluoro-4-pentylphenyl)-7-methoxy-1,2-dihydronaphthalene
CID 139961212
3-(2,3-difluoro-4-propylphenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene
CID 139961178

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene?
The IUPAC name of 3-(4-butylphenyl)-7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene (CID 139961104) is 3-(4-butylphenyl)-7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene.
What is the SMILES notation for 3-(4-butylphenyl)-7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene?
The canonical SMILES for 3-(4-butylphenyl)-7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene is CCCCc1ccc(C2=Cc3cc(F)c(-c4ccc(CC)c(F)c4F)cc3CC2)cc1.
What is the InChIKey of 3-(4-butylphenyl)-7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene?
The InChIKey is VCTLTOWCJFCJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3/c1-3-5-6-18-7-9-20(10-8-18)21-11-12-22-16-25(26(29)17-23(22)15-21)24-14-13-19(4-2)27(30)28(24)31/h7-10,13-17H,3-6,11-12H2,1-2H3.
What are the key properties of 3-(4-butylphenyl)-7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene?
3-(4-butylphenyl)-7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene has a molecular weight of 420.52 g/mol, XLogP of 8.16, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene is sourced from PubChem (CID 139961104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).