5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-ol;4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-one

C52H55BrF12O6 — CID 159342200

About 5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-ol;4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-one

5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-ol;4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-one (PubChem CID 159342200) has the molecular formula C52H55BrF12O6 and a molecular weight of 1083.89 g/mol. Its IUPAC name is 5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-ol;4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-one.

Molecular Properties

• Compound Name: 5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-ol;4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-one
• PubChem CID: 159342200
• Molecular Formula: C52H55BrF12O6
• Molecular Weight: 1083.89 g/mol
• Exact Mass: 1082.30
• IUPAC Name: 5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-ol;4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-one
• SMILES: CCCC1COC(C2CCC(=O)CC2)OC1.CCCC1COC(C2CCC(O)(c3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)CC2)OC1.Fc1cc(Br)ccc1-c1cc(F)c(C(F)(F)F)c(F)c1
• InChI: InChI=1S/C26H28F6O3.C13H5BrF6.C13H22O3/c1-2-3-15-13-34-24(35-14-15)16-6-8-25(33,9-7-16)18-4-5-19(20(27)12-18)17-10-21(28)23(22(29)11-17)26(30,31)32;14-7-1-2-8(9(15)5-7)6-3-10(16)12(11(17)4-6)13(18,19)20;1-2-3-10-8-15-13(16-9-10)11-4-6-12(14)7-5-11/h4-5,10-12,15-16,24,33H,2-3,6-9,13-14H2,1H3;1-5H;10-11,13H,2-9H2,1H3
• InChIKey: LGGUSTNEEQECEI-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.89
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-ol;4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-one?

The IUPAC name of 5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-ol;4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-one (CID 159342200) is 5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-ol;4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-one.

What is the SMILES notation for 5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-ol;4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-one?

The canonical SMILES for 5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-ol;4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-one is CCCC1COC(C2CCC(=O)CC2)OC1.CCCC1COC(C2CCC(O)(c3ccc(-c4cc(F)c(C(F)(F)F)c(F)c4)c(F)c3)CC2)OC1.Fc1cc(Br)ccc1-c1cc(F)c(C(F)(F)F)c(F)c1.

What is the InChIKey of 5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-ol;4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-one?

The InChIKey is LGGUSTNEEQECEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6O3.C13H5BrF6.C13H22O3/c1-2-3-15-13-34-24(35-14-15)16-6-8-25(33,9-7-16)18-4-5-19(20(27)12-18)17-10-21(28)23(22(29)11-17)26(30,31)32;14-7-1-2-8(9(15)5-7)6-3-10(16)12(11(17)4-6)13(18,19)20;1-2-3-10-8-15-13(16-9-10)11-4-6-12(14)7-5-11/h4-5,10-12,15-16,24,33H,2-3,6-9,13-14H2,1H3;1-5H;10-11,13H,2-9H2,1H3.

What are the key properties of 5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-ol;4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-one?

5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-ol;4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-one has a molecular weight of 1083.89 g/mol, XLogP of 15.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-ol;4-(5-propyl-1,3-dioxan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 159342200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).