1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+)

C21H22F3Y+2 — CID 18720734

IUPAC1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+)
SMILESCC1CCC(CCc2ccc(-c3cc(F)[c-]c(F)c3)c(F)c2)CC1.[Y+3]
InChIInChI=1S/C21H22F3.Y/c1-14-2-4-15(5-3-14)6-7-16-8-9-20(21(24)10-16)17-11-18(22)13-19(23)12-17;/h8-12,14-15H,2-7H2,1H3;/q-1;+3
InChIKeyIKCDMAFFSJVNFP-UHFFFAOYSA-N
MW420.31 g/mol
LogP6.33
Rot. Bonds4

About 1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+)

1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+) (PubChem CID 18720734) has the molecular formula C21H22F3Y+2 and a molecular weight of 420.31 g/mol. Its IUPAC name is 1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+).

Molecular Properties

Compound Name1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+)
PubChem CID18720734
Molecular FormulaC21H22F3Y+2
Molecular Weight420.31 g/mol
Exact Mass420.07
IUPAC Name1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+)
SMILESCC1CCC(CCc2ccc(-c3cc(F)[c-]c(F)c3)c(F)c2)CC1.[Y+3]
InChIInChI=1S/C21H22F3.Y/c1-14-2-4-15(5-3-14)6-7-16-8-9-20(21(24)10-16)17-11-18(22)13-19(23)12-17;/h8-12,14-15H,2-7H2,1H3;/q-1;+3
InChIKeyIKCDMAFFSJVNFP-UHFFFAOYSA-N
XLogP6.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+) with MolForge

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Related Compounds

2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium(3+)
CID 18720833
2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium
CID 59931197
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-propylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54325474
2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-1-[4-(trifluoromethyl)phenyl]benzene
CID 54061362
1-(4-chlorophenyl)-2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54097147
2-[2-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]ethyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 58839855
2-fluoro-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]-1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]benzene
CID 54120723
5-[4-[2-[4-(4-butylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-2-chloro-1,3-difluorobenzene
CID 54435292
1-chloro-2,3,5,6-tetradeuterio-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 139724343
2-chloro-5-[4-[2-[4-(4-ethylphenyl)cyclohexyl]ethyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 54266929
3-butyl-6-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]pyridazine
CID 139779122
1-fluoro-3-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene-6-ide;yttrium(3+)
CID 18720783

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+)?
The IUPAC name of 1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+) (CID 18720734) is 1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+).
What is the SMILES notation for 1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+)?
The canonical SMILES for 1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+) is CC1CCC(CCc2ccc(-c3cc(F)[c-]c(F)c3)c(F)c2)CC1.[Y+3].
What is the InChIKey of 1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+)?
The InChIKey is IKCDMAFFSJVNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3.Y/c1-14-2-4-15(5-3-14)6-7-16-8-9-20(21(24)10-16)17-11-18(22)13-19(23)12-17;/h8-12,14-15H,2-7H2,1H3;/q-1;+3.
What are the key properties of 1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+)?
1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+) has a molecular weight of 420.31 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+) is sourced from PubChem (CID 18720734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).