1-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+)

C26H29F4OY+2 — CID 18720922

IUPAC1-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+)
SMILESCC1CCC(C2CCC(c3ccc(C(F)(F)Oc4cc(F)[c-]c(F)c4)cc3)CC2)CC1.[Y+3]
InChIInChI=1S/C26H29F4O.Y/c1-17-2-4-18(5-3-17)19-6-8-20(9-7-19)21-10-12-22(13-11-21)26(29,30)31-25-15-23(27)14-24(28)16-25;/h10-13,15-20H,2-9H2,1H3;/q-1;+3
InChIKeyLUAHWLUBRPJVNL-UHFFFAOYSA-N
MW522.42 g/mol
LogP7.99
Rot. Bonds5

About 1-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+)

1-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+) (PubChem CID 18720922) has the molecular formula C26H29F4OY+2 and a molecular weight of 522.42 g/mol. Its IUPAC name is 1-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+).

Molecular Properties

Compound Name1-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+)
PubChem CID18720922
Molecular FormulaC26H29F4OY+2
Molecular Weight522.42 g/mol
Exact Mass522.12
IUPAC Name1-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+)
SMILESCC1CCC(C2CCC(c3ccc(C(F)(F)Oc4cc(F)[c-]c(F)c4)cc3)CC2)CC1.[Y+3]
InChIInChI=1S/C26H29F4O.Y/c1-17-2-4-18(5-3-17)19-6-8-20(9-7-19)21-10-12-22(13-11-21)26(29,30)31-25-15-23(27)14-24(28)16-25;/h10-13,15-20H,2-9H2,1H3;/q-1;+3
InChIKeyLUAHWLUBRPJVNL-UHFFFAOYSA-N
XLogP7.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.42
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+) with MolForge

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Related Compounds

1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+)
CID 18720934
1-[difluoro(phenoxy)methyl]-4-(4-methylcyclohexyl)benzene;yttrium(3+)
CID 18720938
2-chloro-5-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenoxy]methyl]-1,3-difluorobenzene
CID 162547269
5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 145464058
(3,5-difluorobenzene-4-id-1-yl) 4-(4-methylcyclohexyl)benzoate;yttrium(3+)
CID 18720762
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1,3-difluoro-5-[2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene-2-ide;1,3-difluoro-5-[4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene-2-ide;1-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]methoxy]-3,5-difluorobenzene-4-ide;1-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]methoxy]-3-fluorobenzene-4-ide;1-[difluoro(phenoxy)methyl]-2-fluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1-[difluoro(phenoxy)methyl]-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1-fluoro-3-[4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene-6-ide;1-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-4-phenylbenzene;nonakis(yttrium)
CID 161473429
5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 70173191
1-[difluoro-[4-(4-methylcyclohexyl)phenyl]methoxy]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 135223756
4-[[4-(4-cyclohexylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethoxy)benzene
CID 143982596
1-[difluoro-(4-fluorophenoxy)methyl]-4-(4-propylcyclohexyl)benzene
CID 19064157
5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 118136060

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+)?
The IUPAC name of 1-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+) (CID 18720922) is 1-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+).
What is the SMILES notation for 1-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+)?
The canonical SMILES for 1-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+) is CC1CCC(C2CCC(c3ccc(C(F)(F)Oc4cc(F)[c-]c(F)c4)cc3)CC2)CC1.[Y+3].
What is the InChIKey of 1-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+)?
The InChIKey is LUAHWLUBRPJVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4O.Y/c1-17-2-4-18(5-3-17)19-6-8-20(9-7-19)21-10-12-22(13-11-21)26(29,30)31-25-15-23(27)14-24(28)16-25;/h10-13,15-20H,2-9H2,1H3;/q-1;+3.
What are the key properties of 1-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+)?
1-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+) has a molecular weight of 522.42 g/mol, XLogP of 7.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]methoxy]-3,5-difluorobenzene-4-ide;yttrium(3+) is sourced from PubChem (CID 18720922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).