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

C28H18F8O — CID 134241600

IUPAC2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluorobenzene
SMILESCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(C(F)(F)F)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C28H18F8O/c1-2-16-3-5-17(6-4-16)18-7-12-22(23(29)13-18)19-14-24(30)26(25(31)15-19)28(35,36)37-21-10-8-20(9-11-21)27(32,33)34/h3-15H,2H2,1H3
InChIKeyCOECJNCSQREJFZ-UHFFFAOYSA-N
MW522.44 g/mol
LogP9.15
Rot. Bonds6

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

2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluorobenzene (PubChem CID 134241600) has the molecular formula C28H18F8O and a molecular weight of 522.44 g/mol. Its IUPAC name is 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluorobenzene
PubChem CID134241600
Molecular FormulaC28H18F8O
Molecular Weight522.44 g/mol
Exact Mass522.12
IUPAC Name2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluorobenzene
SMILESCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(C(F)(F)F)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C28H18F8O/c1-2-16-3-5-17(6-4-16)18-7-12-22(23(29)13-18)19-14-24(30)26(25(31)15-19)28(35,36)37-21-10-8-20(9-11-21)27(32,33)34/h3-15H,2H2,1H3
InChIKeyCOECJNCSQREJFZ-UHFFFAOYSA-N
XLogP9.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.44
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluorobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluorobenzene?
The IUPAC name of 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluorobenzene (CID 134241600) is 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluorobenzene is CCc1ccc(-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 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluorobenzene?
The InChIKey is COECJNCSQREJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F8O/c1-2-16-3-5-17(6-4-16)18-7-12-22(23(29)13-18)19-14-24(30)26(25(31)15-19)28(35,36)37-21-10-8-20(9-11-21)27(32,33)34/h3-15H,2H2,1H3.
What are the key properties of 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluorobenzene?
2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluorobenzene has a molecular weight of 522.44 g/mol, XLogP of 9.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-5-[4-(4-ethylphenyl)-2-fluorophenyl]-1,3-difluorobenzene is sourced from PubChem (CID 134241600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).