[4-[4-[4-[difluoro-(4-methylphenoxy)methyl]-3-fluorophenyl]phenyl]cyclohexyl]methylsilane

C27H29F3OSi — CID 137329298

IUPAC[4-[4-[4-[difluoro-(4-methylphenoxy)methyl]-3-fluorophenyl]phenyl]cyclohexyl]methylsilane
SMILESCc1ccc(OC(F)(F)c2ccc(-c3ccc(C4CCC(C[SiH3])CC4)cc3)cc2F)cc1
InChIInChI=1S/C27H29F3OSi/c1-18-2-13-24(14-3-18)31-27(29,30)25-15-12-23(16-26(25)28)22-10-8-21(9-11-22)20-6-4-19(17-32)5-7-20/h2-3,8-16,19-20H,4-7,17H2,1,32H3
InChIKeySTXTZXQWIRHJHN-UHFFFAOYSA-N
MW454.61 g/mol
LogP6.99
Rot. Bonds6

About [4-[4-[4-[difluoro-(4-methylphenoxy)methyl]-3-fluorophenyl]phenyl]cyclohexyl]methylsilane

[4-[4-[4-[difluoro-(4-methylphenoxy)methyl]-3-fluorophenyl]phenyl]cyclohexyl]methylsilane (PubChem CID 137329298) has the molecular formula C27H29F3OSi and a molecular weight of 454.61 g/mol. Its IUPAC name is [4-[4-[4-[difluoro-(4-methylphenoxy)methyl]-3-fluorophenyl]phenyl]cyclohexyl]methylsilane.

Molecular Properties

Compound Name[4-[4-[4-[difluoro-(4-methylphenoxy)methyl]-3-fluorophenyl]phenyl]cyclohexyl]methylsilane
PubChem CID137329298
Molecular FormulaC27H29F3OSi
Molecular Weight454.61 g/mol
Exact Mass454.19
IUPAC Name[4-[4-[4-[difluoro-(4-methylphenoxy)methyl]-3-fluorophenyl]phenyl]cyclohexyl]methylsilane
SMILESCc1ccc(OC(F)(F)c2ccc(-c3ccc(C4CCC(C[SiH3])CC4)cc3)cc2F)cc1
InChIInChI=1S/C27H29F3OSi/c1-18-2-13-24(14-3-18)31-27(29,30)25-15-12-23(16-26(25)28)22-10-8-21(9-11-22)20-6-4-19(17-32)5-7-20/h2-3,8-16,19-20H,4-7,17H2,1,32H3
InChIKeySTXTZXQWIRHJHN-UHFFFAOYSA-N
XLogP6.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[4-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-3,5-difluorophenyl]phenyl]cyclohexyl]methylsilane
CID 123233909
[4-[4-(4-methylphenyl)phenyl]cyclohexyl]methylsilane
CID 123942923
1-[[4-(3,4-difluorophenyl)cyclohexyl]oxy-difluoromethyl]-2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 59328968
[4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate
CID 123483170
5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 59329231
[4-[4-[3-fluoro-4-(4-methylphenyl)phenyl]cyclohexyl]cyclohexyl]methylsilane
CID 137329327
2-fluoro-4-(4-methylphenyl)-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 121399728
2-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]phenoxy]methyl]-1,3-difluoro-5-(4-pentylcyclohexyl)benzene
CID 59328778
(4-methylphenyl) 2,6-difluoro-4-[4-(silylmethyl)cyclohexyl]benzoate
CID 123759954
1-chloro-4-[difluoro-[2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-2-fluorobenzene
CID 59329524
5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 118136060
3-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]cyclohexyl]propanal
CID 162547849

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[difluoro-(4-methylphenoxy)methyl]-3-fluorophenyl]phenyl]cyclohexyl]methylsilane?
The IUPAC name of [4-[4-[4-[difluoro-(4-methylphenoxy)methyl]-3-fluorophenyl]phenyl]cyclohexyl]methylsilane (CID 137329298) is [4-[4-[4-[difluoro-(4-methylphenoxy)methyl]-3-fluorophenyl]phenyl]cyclohexyl]methylsilane.
What is the SMILES notation for [4-[4-[4-[difluoro-(4-methylphenoxy)methyl]-3-fluorophenyl]phenyl]cyclohexyl]methylsilane?
The canonical SMILES for [4-[4-[4-[difluoro-(4-methylphenoxy)methyl]-3-fluorophenyl]phenyl]cyclohexyl]methylsilane is Cc1ccc(OC(F)(F)c2ccc(-c3ccc(C4CCC(C[SiH3])CC4)cc3)cc2F)cc1.
What is the InChIKey of [4-[4-[4-[difluoro-(4-methylphenoxy)methyl]-3-fluorophenyl]phenyl]cyclohexyl]methylsilane?
The InChIKey is STXTZXQWIRHJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3OSi/c1-18-2-13-24(14-3-18)31-27(29,30)25-15-12-23(16-26(25)28)22-10-8-21(9-11-22)20-6-4-19(17-32)5-7-20/h2-3,8-16,19-20H,4-7,17H2,1,32H3.
What are the key properties of [4-[4-[4-[difluoro-(4-methylphenoxy)methyl]-3-fluorophenyl]phenyl]cyclohexyl]methylsilane?
[4-[4-[4-[difluoro-(4-methylphenoxy)methyl]-3-fluorophenyl]phenyl]cyclohexyl]methylsilane has a molecular weight of 454.61 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[difluoro-(4-methylphenoxy)methyl]-3-fluorophenyl]phenyl]cyclohexyl]methylsilane is sourced from PubChem (CID 137329298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).