4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene

C31H30F8O — CID 59048874

About 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene

4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene (PubChem CID 59048874) has the molecular formula C31H30F8O and a molecular weight of 570.56 g/mol. Its IUPAC name is 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene.

Molecular Properties

• Compound Name: 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene
• PubChem CID: 59048874
• Molecular Formula: C31H30F8O
• Molecular Weight: 570.56 g/mol
• Exact Mass: 570.22
• IUPAC Name: 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene
• SMILES: CCCC1CCC(CCC(F)(F)Oc2ccc(-c3ccc(-c4ccc(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C31H30F8O/c1-2-3-19-4-6-20(7-5-19)14-15-30(35,36)40-23-10-12-25(28(33)18-23)21-8-11-24(27(32)16-21)22-9-13-26(29(34)17-22)31(37,38)39/h8-13,16-20H,2-7,14-15H2,1H3
• InChIKey: LKXMYVLTQVZKQM-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.56
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene?

The IUPAC name of 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene (CID 59048874) is 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene.

What is the SMILES notation for 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene?

The canonical SMILES for 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene is CCCC1CCC(CCC(F)(F)Oc2ccc(-c3ccc(-c4ccc(C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)CC1.

What is the InChIKey of 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene?

The InChIKey is LKXMYVLTQVZKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F8O/c1-2-3-19-4-6-20(7-5-19)14-15-30(35,36)40-23-10-12-25(28(33)18-23)21-8-11-24(27(32)16-21)22-9-13-26(29(34)17-22)31(37,38)39/h8-13,16-20H,2-7,14-15H2,1H3.

What are the key properties of 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene?

4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene has a molecular weight of 570.56 g/mol, XLogP of 10.81, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluoro-1-[3-fluoro-4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]benzene is sourced from PubChem (CID 59048874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).