5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluorobenzene

C30H22F8O — CID 134241604

IUPAC5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluorobenzene
SMILESCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(C(F)(F)F)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C30H22F8O/c1-2-3-4-18-5-7-19(8-6-18)20-9-14-24(25(31)15-20)21-16-26(32)28(27(33)17-21)30(37,38)39-23-12-10-22(11-13-23)29(34,35)36/h5-17H,2-4H2,1H3
InChIKeyXRFOURFACCDTKE-UHFFFAOYSA-N
MW550.49 g/mol
LogP9.93
Rot. Bonds8

About 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluorobenzene

5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluorobenzene (PubChem CID 134241604) has the molecular formula C30H22F8O and a molecular weight of 550.49 g/mol. Its IUPAC name is 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluorobenzene
PubChem CID134241604
Molecular FormulaC30H22F8O
Molecular Weight550.49 g/mol
Exact Mass550.15
IUPAC Name5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluorobenzene
SMILESCCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(C(F)(F)F)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C30H22F8O/c1-2-3-4-18-5-7-19(8-6-18)20-9-14-24(25(31)15-20)21-16-26(32)28(27(33)17-21)30(37,38)39-23-12-10-22(11-13-23)29(34,35)36/h5-17H,2-4H2,1H3
InChIKeyXRFOURFACCDTKE-UHFFFAOYSA-N
XLogP9.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.49
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluorobenzene?
The IUPAC name of 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluorobenzene (CID 134241604) is 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluorobenzene?
The canonical SMILES for 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluorobenzene is CCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(C(F)(F)F)cc4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluorobenzene?
The InChIKey is XRFOURFACCDTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F8O/c1-2-3-4-18-5-7-19(8-6-18)20-9-14-24(25(31)15-20)21-16-26(32)28(27(33)17-21)30(37,38)39-23-12-10-22(11-13-23)29(34,35)36/h5-17H,2-4H2,1H3.
What are the key properties of 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluorobenzene?
5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluorobenzene has a molecular weight of 550.49 g/mol, XLogP of 9.93, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-butylphenyl)-2-fluorophenyl]-2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluorobenzene is sourced from PubChem (CID 134241604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).