2-fluoro-4-[8-[4-(4-methylcyclohexyl)phenyl]octoxy]-1-(trifluoromethoxy)benzene

C28H36F4O2 — CID 20603151

IUPAC2-fluoro-4-[8-[4-(4-methylcyclohexyl)phenyl]octoxy]-1-(trifluoromethoxy)benzene
SMILESCC1CCC(c2ccc(CCCCCCCCOc3ccc(OC(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C28H36F4O2/c1-21-9-13-23(14-10-21)24-15-11-22(12-16-24)8-6-4-2-3-5-7-19-33-25-17-18-27(26(29)20-25)34-28(30,31)32/h11-12,15-18,20-21,23H,2-10,13-14,19H2,1H3
InChIKeyAJVGKUSFNRFVIB-UHFFFAOYSA-N
MW480.59 g/mol
LogP8.98
Rot. Bonds12

About 2-fluoro-4-[8-[4-(4-methylcyclohexyl)phenyl]octoxy]-1-(trifluoromethoxy)benzene

2-fluoro-4-[8-[4-(4-methylcyclohexyl)phenyl]octoxy]-1-(trifluoromethoxy)benzene (PubChem CID 20603151) has the molecular formula C28H36F4O2 and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-fluoro-4-[8-[4-(4-methylcyclohexyl)phenyl]octoxy]-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-fluoro-4-[8-[4-(4-methylcyclohexyl)phenyl]octoxy]-1-(trifluoromethoxy)benzene
PubChem CID20603151
Molecular FormulaC28H36F4O2
Molecular Weight480.59 g/mol
Exact Mass480.27
IUPAC Name2-fluoro-4-[8-[4-(4-methylcyclohexyl)phenyl]octoxy]-1-(trifluoromethoxy)benzene
SMILESCC1CCC(c2ccc(CCCCCCCCOc3ccc(OC(F)(F)F)c(F)c3)cc2)CC1
InChIInChI=1S/C28H36F4O2/c1-21-9-13-23(14-10-21)24-15-11-22(12-16-24)8-6-4-2-3-5-7-19-33-25-17-18-27(26(29)20-25)34-28(30,31)32/h11-12,15-18,20-21,23H,2-10,13-14,19H2,1H3
InChIKeyAJVGKUSFNRFVIB-UHFFFAOYSA-N
XLogP8.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(4-methylcyclohexyl)-1-(trifluoromethoxy)benzene
CID 20591351
[3-fluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate;[4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)benzoate
CID 54485580
4-[[4-(4-butylcyclohexyl)phenyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene
CID 139748632
[2-fluoro-4-(4-methylcyclohexyl)phenyl] 4-(trifluoromethoxy)benzoate
CID 23534257
2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436396
2-fluoro-1-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-4-(4-propylcyclohexyl)benzene
CID 19366440
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837275
2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene
CID 118245658
1-[difluoro-[4-[3-fluoro-4-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]cyclohexyl]phenyl]phenoxy]methyl]-2-fluoro-4-pentylbenzene
CID 59329173
2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436057
2-fluoro-1-methyl-4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]benzene
CID 20599389
6-[4-[2-[4-(4-methylcyclohexyl)phenyl]ethyl]phenoxy]hexyl prop-2-enoate
CID 161214482

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[8-[4-(4-methylcyclohexyl)phenyl]octoxy]-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-fluoro-4-[8-[4-(4-methylcyclohexyl)phenyl]octoxy]-1-(trifluoromethoxy)benzene (CID 20603151) is 2-fluoro-4-[8-[4-(4-methylcyclohexyl)phenyl]octoxy]-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-fluoro-4-[8-[4-(4-methylcyclohexyl)phenyl]octoxy]-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-fluoro-4-[8-[4-(4-methylcyclohexyl)phenyl]octoxy]-1-(trifluoromethoxy)benzene is CC1CCC(c2ccc(CCCCCCCCOc3ccc(OC(F)(F)F)c(F)c3)cc2)CC1.
What is the InChIKey of 2-fluoro-4-[8-[4-(4-methylcyclohexyl)phenyl]octoxy]-1-(trifluoromethoxy)benzene?
The InChIKey is AJVGKUSFNRFVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F4O2/c1-21-9-13-23(14-10-21)24-15-11-22(12-16-24)8-6-4-2-3-5-7-19-33-25-17-18-27(26(29)20-25)34-28(30,31)32/h11-12,15-18,20-21,23H,2-10,13-14,19H2,1H3.
What are the key properties of 2-fluoro-4-[8-[4-(4-methylcyclohexyl)phenyl]octoxy]-1-(trifluoromethoxy)benzene?
2-fluoro-4-[8-[4-(4-methylcyclohexyl)phenyl]octoxy]-1-(trifluoromethoxy)benzene has a molecular weight of 480.59 g/mol, XLogP of 8.98, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[8-[4-(4-methylcyclohexyl)phenyl]octoxy]-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 20603151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).