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

C21H22F2 — CID 139960274

IUPAC7,8-difluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene
SMILESCCCCCc1ccc(C2=Cc3ccc(F)c(F)c3CC2)cc1
InChIInChI=1S/C21H22F2/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-19-18(14-17)11-13-20(22)21(19)23/h6-9,11,13-14H,2-5,10,12H2,1H3
InChIKeyXQLZFNIEKCOILW-UHFFFAOYSA-N
MW312.40 g/mol
LogP6.18
Rot. Bonds5

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

7,8-difluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene (PubChem CID 139960274) has the molecular formula C21H22F2 and a molecular weight of 312.40 g/mol. Its IUPAC name is 7,8-difluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene.

Molecular Properties

Compound Name7,8-difluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene
PubChem CID139960274
Molecular FormulaC21H22F2
Molecular Weight312.40 g/mol
Exact Mass312.17
IUPAC Name7,8-difluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene
SMILESCCCCCc1ccc(C2=Cc3ccc(F)c(F)c3CC2)cc1
InChIInChI=1S/C21H22F2/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-19-18(14-17)11-13-20(22)21(19)23/h6-9,11,13-14H,2-5,10,12H2,1H3
InChIKeyXQLZFNIEKCOILW-UHFFFAOYSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.40
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

6,8-difluoro-3-(4-pentylphenyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139952155
3-(4-butylphenyl)-6,8-difluoro-7-(4-fluorophenyl)-1,2-dihydronaphthalene
CID 139951883
3-(4-butylphenyl)-6,7-difluoro-1,2-dihydronaphthalene
CID 139961229
6,8-difluoro-3-(2-fluoro-4-pentylphenyl)-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139952140
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
7-(2,3-difluorophenyl)-8-fluoro-3-hexyl-1,2-dihydronaphthalene
CID 139960597
3-(4-butylphenyl)-7-(4-ethyl-2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene
CID 139961104
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
7,8-difluoro-2-(4-heptylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 139848195
5,6-difluoro-2-[2-(4-heptylphenyl)ethyl]-1,2,3,4-tetrahydronaphthalene
CID 139849152
1,2-difluoro-6-(4-hexylphenyl)naphthalene
CID 139846673
2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749

Frequently Asked Questions

What is the IUPAC name of 7,8-difluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene?
The IUPAC name of 7,8-difluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene (CID 139960274) is 7,8-difluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene.
What is the SMILES notation for 7,8-difluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene?
The canonical SMILES for 7,8-difluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene is CCCCCc1ccc(C2=Cc3ccc(F)c(F)c3CC2)cc1.
What is the InChIKey of 7,8-difluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene?
The InChIKey is XQLZFNIEKCOILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-12-19-18(14-17)11-13-20(22)21(19)23/h6-9,11,13-14H,2-5,10,12H2,1H3.
What are the key properties of 7,8-difluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene?
7,8-difluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene has a molecular weight of 312.40 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-difluoro-3-(4-pentylphenyl)-1,2-dihydronaphthalene is sourced from PubChem (CID 139960274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).