3-(4-butylphenyl)-6,7-difluoro-1,2-dihydronaphthalene

C20H20F2 — CID 139961229

IUPAC3-(4-butylphenyl)-6,7-difluoro-1,2-dihydronaphthalene
SMILESCCCCc1ccc(C2=Cc3cc(F)c(F)cc3CC2)cc1
InChIInChI=1S/C20H20F2/c1-2-3-4-14-5-7-15(8-6-14)16-9-10-17-12-19(21)20(22)13-18(17)11-16/h5-8,11-13H,2-4,9-10H2,1H3
InChIKeyWTCPDTFPOFLQSK-UHFFFAOYSA-N
MW298.38 g/mol
LogP5.79
Rot. Bonds4

About 3-(4-butylphenyl)-6,7-difluoro-1,2-dihydronaphthalene

3-(4-butylphenyl)-6,7-difluoro-1,2-dihydronaphthalene (PubChem CID 139961229) has the molecular formula C20H20F2 and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-(4-butylphenyl)-6,7-difluoro-1,2-dihydronaphthalene.

Molecular Properties

Compound Name3-(4-butylphenyl)-6,7-difluoro-1,2-dihydronaphthalene
PubChem CID139961229
Molecular FormulaC20H20F2
Molecular Weight298.38 g/mol
Exact Mass298.15
IUPAC Name3-(4-butylphenyl)-6,7-difluoro-1,2-dihydronaphthalene
SMILESCCCCc1ccc(C2=Cc3cc(F)c(F)cc3CC2)cc1
InChIInChI=1S/C20H20F2/c1-2-3-4-14-5-7-15(8-6-14)16-9-10-17-12-19(21)20(22)13-18(17)11-16/h5-8,11-13H,2-4,9-10H2,1H3
InChIKeyWTCPDTFPOFLQSK-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.38
LogP ≤ 55.79
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-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-butylphenyl)-6,8-difluoro-7-(4-fluorophenyl)-1,2-dihydronaphthalene
CID 139951883
2-(4-butylphenyl)-6,7-difluoro-1,4-dihydronaphthalene
CID 139961655
3-(4-butyl-2-fluorophenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene
CID 139961426
3-(4-ethylphenyl)-6-fluoro-7-methoxy-1,2-dihydronaphthalene
CID 139961130
7,8-difluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene
CID 139960274
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
6-fluoro-3-(2-fluoro-4-pentylphenyl)-7-methoxy-1,2-dihydronaphthalene
CID 139961212
6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139952155
3-(4-butyl-2,6-difluorophenyl)-6-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139961399
1-(4-butylphenyl)-2,5-difluoro-4-(4-propylphenyl)benzene
CID 71422219

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-6,7-difluoro-1,2-dihydronaphthalene?
The IUPAC name of 3-(4-butylphenyl)-6,7-difluoro-1,2-dihydronaphthalene (CID 139961229) is 3-(4-butylphenyl)-6,7-difluoro-1,2-dihydronaphthalene.
What is the SMILES notation for 3-(4-butylphenyl)-6,7-difluoro-1,2-dihydronaphthalene?
The canonical SMILES for 3-(4-butylphenyl)-6,7-difluoro-1,2-dihydronaphthalene is CCCCc1ccc(C2=Cc3cc(F)c(F)cc3CC2)cc1.
What is the InChIKey of 3-(4-butylphenyl)-6,7-difluoro-1,2-dihydronaphthalene?
The InChIKey is WTCPDTFPOFLQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2/c1-2-3-4-14-5-7-15(8-6-14)16-9-10-17-12-19(21)20(22)13-18(17)11-16/h5-8,11-13H,2-4,9-10H2,1H3.
What are the key properties of 3-(4-butylphenyl)-6,7-difluoro-1,2-dihydronaphthalene?
3-(4-butylphenyl)-6,7-difluoro-1,2-dihydronaphthalene has a molecular weight of 298.38 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-6,7-difluoro-1,2-dihydronaphthalene is sourced from PubChem (CID 139961229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).