7-(2,3-difluorophenyl)-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene

C30H37F3 — CID 139960552

IUPAC7-(2,3-difluorophenyl)-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
SMILESCCCCCCC1CCC(CCC2=Cc3ccc(-c4cccc(F)c4F)c(F)c3CC2)CC1
InChIInChI=1S/C30H37F3/c1-2-3-4-5-7-21-10-12-22(13-11-21)14-15-23-16-18-25-24(20-23)17-19-27(29(25)32)26-8-6-9-28(31)30(26)33/h6,8-9,17,19-22H,2-5,7,10-16,18H2,1H3
InChIKeyPFIVLZWCOSTSSQ-UHFFFAOYSA-N
MW454.62 g/mol
LogP9.66
Rot. Bonds9

About 7-(2,3-difluorophenyl)-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene

7-(2,3-difluorophenyl)-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene (PubChem CID 139960552) has the molecular formula C30H37F3 and a molecular weight of 454.62 g/mol. Its IUPAC name is 7-(2,3-difluorophenyl)-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene.

Molecular Properties

Compound Name7-(2,3-difluorophenyl)-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
PubChem CID139960552
Molecular FormulaC30H37F3
Molecular Weight454.62 g/mol
Exact Mass454.28
IUPAC Name7-(2,3-difluorophenyl)-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
SMILESCCCCCCC1CCC(CCC2=Cc3ccc(-c4cccc(F)c4F)c(F)c3CC2)CC1
InChIInChI=1S/C30H37F3/c1-2-3-4-5-7-21-10-12-22(13-11-21)14-15-23-16-18-25-24(20-23)17-19-27(29(25)32)26-8-6-9-28(31)30(26)33/h6,8-9,17,19-22H,2-5,7,10-16,18H2,1H3
InChIKeyPFIVLZWCOSTSSQ-UHFFFAOYSA-N
XLogP9.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-butylcyclohexyl)ethyl]-7-(2,3-difluorophenyl)-8-fluoro-1,2-dihydronaphthalene
CID 139960499
7-(2,3-difluorophenyl)-8-fluoro-3-hexyl-1,2-dihydronaphthalene
CID 139960597
3-[2-(4-butylcyclohexyl)ethyl]-7-(2,3-difluorophenyl)-6-fluoro-1,2-dihydronaphthalene
CID 139961149
7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139960524
6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139952031
7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-3-heptyl-1,2-dihydronaphthalene
CID 139960473
8-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-propylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139960658
1,3-difluoro-2-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 54557681
6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139952091
8-fluoro-3-(4-pentylcyclohexyl)-1,2-dihydronaphthalene
CID 139960593
3-butyl-7-(2,3-difluoro-4-methoxyphenyl)-8-fluoro-1,2-dihydronaphthalene
CID 139960444
1,2-difluoro-3-(4-nonylcyclohexen-1-yl)benzene
CID 19108157

Frequently Asked Questions

What is the IUPAC name of 7-(2,3-difluorophenyl)-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene?
The IUPAC name of 7-(2,3-difluorophenyl)-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene (CID 139960552) is 7-(2,3-difluorophenyl)-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene.
What is the SMILES notation for 7-(2,3-difluorophenyl)-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene?
The canonical SMILES for 7-(2,3-difluorophenyl)-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene is CCCCCCC1CCC(CCC2=Cc3ccc(-c4cccc(F)c4F)c(F)c3CC2)CC1.
What is the InChIKey of 7-(2,3-difluorophenyl)-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene?
The InChIKey is PFIVLZWCOSTSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3/c1-2-3-4-5-7-21-10-12-22(13-11-21)14-15-23-16-18-25-24(20-23)17-19-27(29(25)32)26-8-6-9-28(31)30(26)33/h6,8-9,17,19-22H,2-5,7,10-16,18H2,1H3.
What are the key properties of 7-(2,3-difluorophenyl)-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene?
7-(2,3-difluorophenyl)-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene has a molecular weight of 454.62 g/mol, XLogP of 9.66, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-difluorophenyl)-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene is sourced from PubChem (CID 139960552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).