2-[4-[[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-1,3-difluoro-6-propylnaphthalene

C28H26F8O2 — CID 90179485

IUPAC2-[4-[[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-1,3-difluoro-6-propylnaphthalene
SMILESCCCc1ccc2c(F)c(-c3ccc(COC4CCC(C(F)(F)OC(F)(F)F)CC4)c(F)c3)c(F)cc2c1
InChIInChI=1S/C28H26F8O2/c1-2-3-16-4-11-22-19(12-16)14-24(30)25(26(22)31)17-5-6-18(23(29)13-17)15-37-21-9-7-20(8-10-21)27(32,33)38-28(34,35)36/h4-6,11-14,20-21H,2-3,7-10,15H2,1H3
InChIKeyJYPWWWPDFZYYNH-UHFFFAOYSA-N
MW546.50 g/mol
LogP9.08
Rot. Bonds8

About 2-[4-[[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-1,3-difluoro-6-propylnaphthalene

2-[4-[[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-1,3-difluoro-6-propylnaphthalene (PubChem CID 90179485) has the molecular formula C28H26F8O2 and a molecular weight of 546.50 g/mol. Its IUPAC name is 2-[4-[[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-1,3-difluoro-6-propylnaphthalene.

Molecular Properties

Compound Name2-[4-[[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-1,3-difluoro-6-propylnaphthalene
PubChem CID90179485
Molecular FormulaC28H26F8O2
Molecular Weight546.50 g/mol
Exact Mass546.18
IUPAC Name2-[4-[[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-1,3-difluoro-6-propylnaphthalene
SMILESCCCc1ccc2c(F)c(-c3ccc(COC4CCC(C(F)(F)OC(F)(F)F)CC4)c(F)c3)c(F)cc2c1
InChIInChI=1S/C28H26F8O2/c1-2-3-16-4-11-22-19(12-16)14-24(30)25(26(22)31)17-5-6-18(23(29)13-17)15-37-21-9-7-20(8-10-21)27(32,33)38-28(34,35)36/h4-6,11-14,20-21H,2-3,7-10,15H2,1H3
InChIKeyJYPWWWPDFZYYNH-UHFFFAOYSA-N
XLogP9.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.50
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-[[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-1,3-difluoro-6-propylnaphthalene 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-[4-[[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-1,3-difluoro-6-propylnaphthalene?
The IUPAC name of 2-[4-[[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-1,3-difluoro-6-propylnaphthalene (CID 90179485) is 2-[4-[[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-1,3-difluoro-6-propylnaphthalene.
What is the SMILES notation for 2-[4-[[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-1,3-difluoro-6-propylnaphthalene?
The canonical SMILES for 2-[4-[[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-1,3-difluoro-6-propylnaphthalene is CCCc1ccc2c(F)c(-c3ccc(COC4CCC(C(F)(F)OC(F)(F)F)CC4)c(F)c3)c(F)cc2c1.
What is the InChIKey of 2-[4-[[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-1,3-difluoro-6-propylnaphthalene?
The InChIKey is JYPWWWPDFZYYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F8O2/c1-2-3-16-4-11-22-19(12-16)14-24(30)25(26(22)31)17-5-6-18(23(29)13-17)15-37-21-9-7-20(8-10-21)27(32,33)38-28(34,35)36/h4-6,11-14,20-21H,2-3,7-10,15H2,1H3.
What are the key properties of 2-[4-[[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-1,3-difluoro-6-propylnaphthalene?
2-[4-[[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-1,3-difluoro-6-propylnaphthalene has a molecular weight of 546.50 g/mol, XLogP of 9.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[difluoro(trifluoromethoxy)methyl]cyclohexyl]oxymethyl]-3-fluorophenyl]-1,3-difluoro-6-propylnaphthalene is sourced from PubChem (CID 90179485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).