5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluorobenzene

C31H26F10O — CID 59247573

About 5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluorobenzene

5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluorobenzene (PubChem CID 59247573) has the molecular formula C31H26F10O and a molecular weight of 604.53 g/mol. Its IUPAC name is 5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluorobenzene.

Molecular Properties

• Compound Name: 5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluorobenzene
• PubChem CID: 59247573
• Molecular Formula: C31H26F10O
• Molecular Weight: 604.53 g/mol
• Exact Mass: 604.18
• IUPAC Name: 5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluorobenzene
• SMILES: CCCC1CCC(C(F)(F)Oc2ccc(-c3cc(F)c(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)CC1
• InChI: InChI=1S/C31H26F10O/c1-2-3-17-4-6-20(7-5-17)31(40,41)42-21-8-9-22(26(34)16-21)18-12-27(35)29(28(36)13-18)19-14-24(32)23(25(33)15-19)10-11-30(37,38)39/h8-17,20H,2-7H2,1H3/b11-10+
• InChIKey: JXBZHTGDSBIGLU-ZHACJKMWSA-N
• XLogP: 10.87
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.53
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluorobenzene?

The IUPAC name of 5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluorobenzene (CID 59247573) is 5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluorobenzene.

What is the SMILES notation for 5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluorobenzene?

The canonical SMILES for 5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluorobenzene is CCCC1CCC(C(F)(F)Oc2ccc(-c3cc(F)c(-c4cc(F)c(/C=C/C(F)(F)F)c(F)c4)c(F)c3)c(F)c2)CC1.

What is the InChIKey of 5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluorobenzene?

The InChIKey is JXBZHTGDSBIGLU-ZHACJKMWSA-N. The full InChI is InChI=1S/C31H26F10O/c1-2-3-17-4-6-20(7-5-17)31(40,41)42-21-8-9-22(26(34)16-21)18-12-27(35)29(28(36)13-18)19-14-24(32)23(25(33)15-19)10-11-30(37,38)39/h8-17,20H,2-7H2,1H3/b11-10+.

What are the key properties of 5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluorobenzene?

5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluorobenzene has a molecular weight of 604.53 g/mol, XLogP of 10.87, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[difluoro-(4-propylcyclohexyl)methoxy]-2-fluorophenyl]-2-[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]-1,3-difluorobenzene is sourced from PubChem (CID 59247573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).