7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene

C31H36F6O — CID 139960524

IUPAC7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
SMILESCCCCCCC1CCC(CCC2=Cc3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3CC2)CC1
InChIInChI=1S/C31H36F6O/c1-2-3-4-5-6-20-7-9-21(10-8-20)11-12-22-13-15-25-23(17-22)14-16-26(29(25)34)24-18-27(32)30(28(33)19-24)38-31(35,36)37/h14,16-21H,2-13,15H2,1H3
InChIKeyIRJCDKCXMNJRNA-UHFFFAOYSA-N
MW538.62 g/mol
LogP10.56
Rot. Bonds10

About 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene

7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene (PubChem CID 139960524) has the molecular formula C31H36F6O and a molecular weight of 538.62 g/mol. Its IUPAC name is 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene.

Molecular Properties

Compound Name7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
PubChem CID139960524
Molecular FormulaC31H36F6O
Molecular Weight538.62 g/mol
Exact Mass538.27
IUPAC Name7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
SMILESCCCCCCC1CCC(CCC2=Cc3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3CC2)CC1
InChIInChI=1S/C31H36F6O/c1-2-3-4-5-6-20-7-9-21(10-8-20)11-12-22-13-15-25-23(17-22)14-16-26(29(25)34)24-18-27(32)30(28(33)19-24)38-31(35,36)37/h14,16-21H,2-13,15H2,1H3
InChIKeyIRJCDKCXMNJRNA-UHFFFAOYSA-N
XLogP10.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.62
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6,8-difluoro-1,2-dihydronaphthalene
CID 139952221
8-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-propylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139960658
7-(2,3-difluorophenyl)-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139960552
6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139952091
3-[2-(4-butylcyclohexyl)ethyl]-7-(2,3-difluorophenyl)-8-fluoro-1,2-dihydronaphthalene
CID 139960499
8-fluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-propyl-1,2-dihydronaphthalene
CID 139960579
6,8-difluoro-7-(4-fluorophenyl)-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene
CID 139952031
3-(2,6-difluoro-4-propylphenyl)-7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-1,2-dihydronaphthalene
CID 139960496
8-fluoro-3-hexyl-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139960330
7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-3-(4-ethyl-2-fluorophenyl)-8-fluoro-1,2-dihydronaphthalene
CID 139960554
6,8-difluoro-3-[2-(4-propylcyclohexyl)ethyl]-7-[4-(trifluoromethoxy)phenyl]-1,2-dihydronaphthalene
CID 139952159
1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene
CID 175686006

Frequently Asked Questions

What is the IUPAC name of 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene?
The IUPAC name of 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene (CID 139960524) is 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene.
What is the SMILES notation for 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene?
The canonical SMILES for 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene is CCCCCCC1CCC(CCC2=Cc3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)c(F)c3CC2)CC1.
What is the InChIKey of 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene?
The InChIKey is IRJCDKCXMNJRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F6O/c1-2-3-4-5-6-20-7-9-21(10-8-20)11-12-22-13-15-25-23(17-22)14-16-26(29(25)34)24-18-27(32)30(28(33)19-24)38-31(35,36)37/h14,16-21H,2-13,15H2,1H3.
What are the key properties of 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene?
7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene has a molecular weight of 538.62 g/mol, XLogP of 10.56, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-8-fluoro-3-[2-(4-hexylcyclohexyl)ethyl]-1,2-dihydronaphthalene is sourced from PubChem (CID 139960524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).