1-(1,2,2,3,3,4-hexafluoro-4-methoxycyclobutyl)oxy-4-[1-[4-[1,2,2,3,3,4-hexafluoro-4-(3-methylpentan-3-yloxy)cyclobutyl]oxyphenyl]-1-phenylethyl]benzene

C35H32F12O4 — CID 21133413

IUPAC1-(1,2,2,3,3,4-hexafluoro-4-methoxycyclobutyl)oxy-4-[1-[4-[1,2,2,3,3,4-hexafluoro-4-(3-methylpentan-3-yloxy)cyclobutyl]oxyphenyl]-1-phenylethyl]benzene
SMILESCCC(C)(CC)OC1(F)C(F)(F)C(F)(F)C1(F)Oc1ccc(C(C)(c2ccccc2)c2ccc(OC3(F)C(F)(F)C(F)(F)C3(F)OC)cc2)cc1
InChIInChI=1S/C35H32F12O4/c1-6-26(3,7-2)51-35(47)31(42,43)30(40,41)34(35,46)50-25-19-15-23(16-20-25)27(4,21-11-9-8-10-12-21)22-13-17-24(18-14-22)49-33(45)29(38,39)28(36,37)32(33,44)48-5/h8-20H,6-7H2,1-5H3
InChIKeyYHSVDWHMIXLNPI-UHFFFAOYSA-N
MW744.61 g/mol
LogP10.27
Rot. Bonds12

About 1-(1,2,2,3,3,4-hexafluoro-4-methoxycyclobutyl)oxy-4-[1-[4-[1,2,2,3,3,4-hexafluoro-4-(3-methylpentan-3-yloxy)cyclobutyl]oxyphenyl]-1-phenylethyl]benzene

1-(1,2,2,3,3,4-hexafluoro-4-methoxycyclobutyl)oxy-4-[1-[4-[1,2,2,3,3,4-hexafluoro-4-(3-methylpentan-3-yloxy)cyclobutyl]oxyphenyl]-1-phenylethyl]benzene (PubChem CID 21133413) has the molecular formula C35H32F12O4 and a molecular weight of 744.61 g/mol. Its IUPAC name is 1-(1,2,2,3,3,4-hexafluoro-4-methoxycyclobutyl)oxy-4-[1-[4-[1,2,2,3,3,4-hexafluoro-4-(3-methylpentan-3-yloxy)cyclobutyl]oxyphenyl]-1-phenylethyl]benzene.

Molecular Properties

Compound Name1-(1,2,2,3,3,4-hexafluoro-4-methoxycyclobutyl)oxy-4-[1-[4-[1,2,2,3,3,4-hexafluoro-4-(3-methylpentan-3-yloxy)cyclobutyl]oxyphenyl]-1-phenylethyl]benzene
PubChem CID21133413
Molecular FormulaC35H32F12O4
Molecular Weight744.61 g/mol
Exact Mass744.21
IUPAC Name1-(1,2,2,3,3,4-hexafluoro-4-methoxycyclobutyl)oxy-4-[1-[4-[1,2,2,3,3,4-hexafluoro-4-(3-methylpentan-3-yloxy)cyclobutyl]oxyphenyl]-1-phenylethyl]benzene
SMILESCCC(C)(CC)OC1(F)C(F)(F)C(F)(F)C1(F)Oc1ccc(C(C)(c2ccccc2)c2ccc(OC3(F)C(F)(F)C(F)(F)C3(F)OC)cc2)cc1
InChIInChI=1S/C35H32F12O4/c1-6-26(3,7-2)51-35(47)31(42,43)30(40,41)34(35,46)50-25-19-15-23(16-20-25)27(4,21-11-9-8-10-12-21)22-13-17-24(18-14-22)49-33(45)29(38,39)28(36,37)32(33,44)48-5/h8-20H,6-7H2,1-5H3
InChIKeyYHSVDWHMIXLNPI-UHFFFAOYSA-N
XLogP10.27
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.61
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,2,3,3,4-hexafluoro-4-methoxycyclobutyl)oxy-4-[1-[4-[1,2,2,3,3,4-hexafluoro-4-(3-methylpentan-3-yloxy)cyclobutyl]oxyphenyl]-1-phenylethyl]benzene?
The IUPAC name of 1-(1,2,2,3,3,4-hexafluoro-4-methoxycyclobutyl)oxy-4-[1-[4-[1,2,2,3,3,4-hexafluoro-4-(3-methylpentan-3-yloxy)cyclobutyl]oxyphenyl]-1-phenylethyl]benzene (CID 21133413) is 1-(1,2,2,3,3,4-hexafluoro-4-methoxycyclobutyl)oxy-4-[1-[4-[1,2,2,3,3,4-hexafluoro-4-(3-methylpentan-3-yloxy)cyclobutyl]oxyphenyl]-1-phenylethyl]benzene.
What is the SMILES notation for 1-(1,2,2,3,3,4-hexafluoro-4-methoxycyclobutyl)oxy-4-[1-[4-[1,2,2,3,3,4-hexafluoro-4-(3-methylpentan-3-yloxy)cyclobutyl]oxyphenyl]-1-phenylethyl]benzene?
The canonical SMILES for 1-(1,2,2,3,3,4-hexafluoro-4-methoxycyclobutyl)oxy-4-[1-[4-[1,2,2,3,3,4-hexafluoro-4-(3-methylpentan-3-yloxy)cyclobutyl]oxyphenyl]-1-phenylethyl]benzene is CCC(C)(CC)OC1(F)C(F)(F)C(F)(F)C1(F)Oc1ccc(C(C)(c2ccccc2)c2ccc(OC3(F)C(F)(F)C(F)(F)C3(F)OC)cc2)cc1.
What is the InChIKey of 1-(1,2,2,3,3,4-hexafluoro-4-methoxycyclobutyl)oxy-4-[1-[4-[1,2,2,3,3,4-hexafluoro-4-(3-methylpentan-3-yloxy)cyclobutyl]oxyphenyl]-1-phenylethyl]benzene?
The InChIKey is YHSVDWHMIXLNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F12O4/c1-6-26(3,7-2)51-35(47)31(42,43)30(40,41)34(35,46)50-25-19-15-23(16-20-25)27(4,21-11-9-8-10-12-21)22-13-17-24(18-14-22)49-33(45)29(38,39)28(36,37)32(33,44)48-5/h8-20H,6-7H2,1-5H3.
What are the key properties of 1-(1,2,2,3,3,4-hexafluoro-4-methoxycyclobutyl)oxy-4-[1-[4-[1,2,2,3,3,4-hexafluoro-4-(3-methylpentan-3-yloxy)cyclobutyl]oxyphenyl]-1-phenylethyl]benzene?
1-(1,2,2,3,3,4-hexafluoro-4-methoxycyclobutyl)oxy-4-[1-[4-[1,2,2,3,3,4-hexafluoro-4-(3-methylpentan-3-yloxy)cyclobutyl]oxyphenyl]-1-phenylethyl]benzene has a molecular weight of 744.61 g/mol, XLogP of 10.27, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,2,3,3,4-hexafluoro-4-methoxycyclobutyl)oxy-4-[1-[4-[1,2,2,3,3,4-hexafluoro-4-(3-methylpentan-3-yloxy)cyclobutyl]oxyphenyl]-1-phenylethyl]benzene is sourced from PubChem (CID 21133413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).