2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium(3+)

C21H21F4Y+2 — CID 18720833

IUPAC2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium(3+)
SMILESCC1CCC(CCc2cc(F)c(-c3cc(F)[c-]c(F)c3)c(F)c2)CC1.[Y+3]
InChIInChI=1S/C21H21F4.Y/c1-13-2-4-14(5-3-13)6-7-15-8-19(24)21(20(25)9-15)16-10-17(22)12-18(23)11-16;/h8-11,13-14H,2-7H2,1H3;/q-1;+3
InChIKeyVBNWJINHULSISK-UHFFFAOYSA-N
MW438.30 g/mol
LogP6.47
Rot. Bonds4

About 2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium(3+)

2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium(3+) (PubChem CID 18720833) has the molecular formula C21H21F4Y+2 and a molecular weight of 438.30 g/mol. Its IUPAC name is 2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium(3+).

Molecular Properties

Compound Name2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium(3+)
PubChem CID18720833
Molecular FormulaC21H21F4Y+2
Molecular Weight438.30 g/mol
Exact Mass438.06
IUPAC Name2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium(3+)
SMILESCC1CCC(CCc2cc(F)c(-c3cc(F)[c-]c(F)c3)c(F)c2)CC1.[Y+3]
InChIInChI=1S/C21H21F4.Y/c1-13-2-4-14(5-3-13)6-7-15-8-19(24)21(20(25)9-15)16-10-17(22)12-18(23)11-16;/h8-11,13-14H,2-7H2,1H3;/q-1;+3
InChIKeyVBNWJINHULSISK-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.30
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium
CID 59931197
2-(3,5-difluoro-4-methylphenyl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene
CID 21136716
1,3-difluoro-5-[2-fluoro-4-[2-(4-methylcyclohexyl)ethyl]phenyl]benzene-2-ide;yttrium(3+)
CID 18720734
1,3-difluoro-2-[3-fluoro-4-(trifluoromethoxy)phenyl]-5-[2-[4-[4-(4-methylcyclohexyl)butyl]cyclohexyl]ethyl]benzene
CID 154527366
1,3-difluoro-2-methyl-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene
CID 21136635
1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]-2-[(E)-prop-1-enyl]benzene
CID 89134725
1,3-difluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]-2-(trifluoromethyl)benzene
CID 20654364
2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene;yttrium
CID 59931299
1,3-difluoro-2-(3-fluorophenyl)-5-[2-(4-propylcyclohexyl)ethyl]benzene
CID 139711046
2-(difluoromethoxy)-1,3-difluoro-5-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]benzene
CID 22886894
1,3-difluoro-2-[4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]phenyl]-5-[2-(4-propylcyclohexyl)ethyl]benzene
CID 23297290
2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54363230

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium(3+)?
The IUPAC name of 2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium(3+) (CID 18720833) is 2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium(3+).
What is the SMILES notation for 2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium(3+)?
The canonical SMILES for 2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium(3+) is CC1CCC(CCc2cc(F)c(-c3cc(F)[c-]c(F)c3)c(F)c2)CC1.[Y+3].
What is the InChIKey of 2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium(3+)?
The InChIKey is VBNWJINHULSISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4.Y/c1-13-2-4-14(5-3-13)6-7-15-8-19(24)21(20(25)9-15)16-10-17(22)12-18(23)11-16;/h8-11,13-14H,2-7H2,1H3;/q-1;+3.
What are the key properties of 2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium(3+)?
2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium(3+) has a molecular weight of 438.30 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluorobenzene-4-id-1-yl)-1,3-difluoro-5-[2-(4-methylcyclohexyl)ethyl]benzene;yttrium(3+) is sourced from PubChem (CID 18720833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).