3-methyl-2-[4-[4-[3-methyl-4-(trifluoromethyl)oxetan-2-yl]phenoxy]phenyl]-4-(trifluoromethyl)oxetane

C22H20F6O3 — CID 58785516

IUPAC3-methyl-2-[4-[4-[3-methyl-4-(trifluoromethyl)oxetan-2-yl]phenoxy]phenyl]-4-(trifluoromethyl)oxetane
SMILESCC1C(c2ccc(Oc3ccc(C4OC(C(F)(F)F)C4C)cc3)cc2)OC1C(F)(F)F
InChIInChI=1S/C22H20F6O3/c1-11-17(30-19(11)21(23,24)25)13-3-7-15(8-4-13)29-16-9-5-14(6-10-16)18-12(2)20(31-18)22(26,27)28/h3-12,17-20H,1-2H3
InChIKeyCEMNTBPBRGMTLN-UHFFFAOYSA-N
MW446.39 g/mol
LogP6.76
Rot. Bonds4

About 3-methyl-2-[4-[4-[3-methyl-4-(trifluoromethyl)oxetan-2-yl]phenoxy]phenyl]-4-(trifluoromethyl)oxetane

3-methyl-2-[4-[4-[3-methyl-4-(trifluoromethyl)oxetan-2-yl]phenoxy]phenyl]-4-(trifluoromethyl)oxetane (PubChem CID 58785516) has the molecular formula C22H20F6O3 and a molecular weight of 446.39 g/mol. Its IUPAC name is 3-methyl-2-[4-[4-[3-methyl-4-(trifluoromethyl)oxetan-2-yl]phenoxy]phenyl]-4-(trifluoromethyl)oxetane.

Molecular Properties

Compound Name3-methyl-2-[4-[4-[3-methyl-4-(trifluoromethyl)oxetan-2-yl]phenoxy]phenyl]-4-(trifluoromethyl)oxetane
PubChem CID58785516
Molecular FormulaC22H20F6O3
Molecular Weight446.39 g/mol
Exact Mass446.13
IUPAC Name3-methyl-2-[4-[4-[3-methyl-4-(trifluoromethyl)oxetan-2-yl]phenoxy]phenyl]-4-(trifluoromethyl)oxetane
SMILESCC1C(c2ccc(Oc3ccc(C4OC(C(F)(F)F)C4C)cc3)cc2)OC1C(F)(F)F
InChIInChI=1S/C22H20F6O3/c1-11-17(30-19(11)21(23,24)25)13-3-7-15(8-4-13)29-16-9-5-14(6-10-16)18-12(2)20(31-18)22(26,27)28/h3-12,17-20H,1-2H3
InChIKeyCEMNTBPBRGMTLN-UHFFFAOYSA-N
XLogP6.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methyl-2-[4-[4-[3-methyl-4-(trifluoromethyl)oxetan-2-yl]phenoxy]phenyl]-4-(trifluoromethyl)oxetane 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 3-methyl-2-[4-[4-[3-methyl-4-(trifluoromethyl)oxetan-2-yl]phenoxy]phenyl]-4-(trifluoromethyl)oxetane?
The IUPAC name of 3-methyl-2-[4-[4-[3-methyl-4-(trifluoromethyl)oxetan-2-yl]phenoxy]phenyl]-4-(trifluoromethyl)oxetane (CID 58785516) is 3-methyl-2-[4-[4-[3-methyl-4-(trifluoromethyl)oxetan-2-yl]phenoxy]phenyl]-4-(trifluoromethyl)oxetane.
What is the SMILES notation for 3-methyl-2-[4-[4-[3-methyl-4-(trifluoromethyl)oxetan-2-yl]phenoxy]phenyl]-4-(trifluoromethyl)oxetane?
The canonical SMILES for 3-methyl-2-[4-[4-[3-methyl-4-(trifluoromethyl)oxetan-2-yl]phenoxy]phenyl]-4-(trifluoromethyl)oxetane is CC1C(c2ccc(Oc3ccc(C4OC(C(F)(F)F)C4C)cc3)cc2)OC1C(F)(F)F.
What is the InChIKey of 3-methyl-2-[4-[4-[3-methyl-4-(trifluoromethyl)oxetan-2-yl]phenoxy]phenyl]-4-(trifluoromethyl)oxetane?
The InChIKey is CEMNTBPBRGMTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6O3/c1-11-17(30-19(11)21(23,24)25)13-3-7-15(8-4-13)29-16-9-5-14(6-10-16)18-12(2)20(31-18)22(26,27)28/h3-12,17-20H,1-2H3.
What are the key properties of 3-methyl-2-[4-[4-[3-methyl-4-(trifluoromethyl)oxetan-2-yl]phenoxy]phenyl]-4-(trifluoromethyl)oxetane?
3-methyl-2-[4-[4-[3-methyl-4-(trifluoromethyl)oxetan-2-yl]phenoxy]phenyl]-4-(trifluoromethyl)oxetane has a molecular weight of 446.39 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-[4-[3-methyl-4-(trifluoromethyl)oxetan-2-yl]phenoxy]phenyl]-4-(trifluoromethyl)oxetane is sourced from PubChem (CID 58785516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).