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

C54H59BrF12O4 — CID 159726222

IUPAC5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol;4-(5-propyloxan-2-yl)cyclohexan-1-one
SMILESCCCC1CCC(C2CCC(=O)CC2)OC1.CCCC1CCC(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
InChIInChI=1S/C27H30F6O2.C14H24O2.C13H5BrF6/c1-2-3-16-4-7-24(35-15-16)17-8-10-26(34,11-9-17)19-5-6-20(21(28)14-19)18-12-22(29)25(23(30)13-18)27(31,32)33;1-2-3-11-4-9-14(16-10-11)12-5-7-13(15)8-6-12;14-7-1-2-8(9(15)5-7)6-3-10(16)12(11(17)4-6)13(18,19)20/h5-6,12-14,16-17,24,34H,2-4,7-11,15H2,1H3;11-12,14H,2-10H2,1H3;1-5H
InChIKeyNAQZXLYZIIHTHT-UHFFFAOYSA-N
MW1079.94 g/mol
LogP16.66
Rot. Bonds9

About 5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol;4-(5-propyloxan-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-propyloxan-2-yl)cyclohexan-1-ol;4-(5-propyloxan-2-yl)cyclohexan-1-one (PubChem CID 159726222) has the molecular formula C54H59BrF12O4 and a molecular weight of 1079.94 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-propyloxan-2-yl)cyclohexan-1-ol;4-(5-propyloxan-2-yl)cyclohexan-1-one.

Molecular Properties

Compound Name5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol;4-(5-propyloxan-2-yl)cyclohexan-1-one
PubChem CID159726222
Molecular FormulaC54H59BrF12O4
Molecular Weight1079.94 g/mol
Exact Mass1078.34
IUPAC Name5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol;4-(5-propyloxan-2-yl)cyclohexan-1-one
SMILESCCCC1CCC(C2CCC(=O)CC2)OC1.CCCC1CCC(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
InChIInChI=1S/C27H30F6O2.C14H24O2.C13H5BrF6/c1-2-3-16-4-7-24(35-15-16)17-8-10-26(34,11-9-17)19-5-6-20(21(28)14-19)18-12-22(29)25(23(30)13-18)27(31,32)33;1-2-3-11-4-9-14(16-10-11)12-5-7-13(15)8-6-12;14-7-1-2-8(9(15)5-7)6-3-10(16)12(11(17)4-6)13(18,19)20/h5-6,12-14,16-17,24,34H,2-4,7-11,15H2,1H3;11-12,14H,2-10H2,1H3;1-5H
InChIKeyNAQZXLYZIIHTHT-UHFFFAOYSA-N
XLogP16.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.94
LogP ≤ 516.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol;4-(5-propyloxan-2-yl)cyclohexan-1-one with MolForge

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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-propyloxan-2-yl)cyclohexan-1-ol;4-(5-propyloxan-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-propyloxan-2-yl)cyclohexan-1-ol;4-(5-propyloxan-2-yl)cyclohexan-1-one (CID 159726222) is 5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene;1-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-fluorophenyl]-4-(5-propyloxan-2-yl)cyclohexan-1-ol;4-(5-propyloxan-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-propyloxan-2-yl)cyclohexan-1-ol;4-(5-propyloxan-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-propyloxan-2-yl)cyclohexan-1-ol;4-(5-propyloxan-2-yl)cyclohexan-1-one is CCCC1CCC(C2CCC(=O)CC2)OC1.CCCC1CCC(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-propyloxan-2-yl)cyclohexan-1-ol;4-(5-propyloxan-2-yl)cyclohexan-1-one?
The InChIKey is NAQZXLYZIIHTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F6O2.C14H24O2.C13H5BrF6/c1-2-3-16-4-7-24(35-15-16)17-8-10-26(34,11-9-17)19-5-6-20(21(28)14-19)18-12-22(29)25(23(30)13-18)27(31,32)33;1-2-3-11-4-9-14(16-10-11)12-5-7-13(15)8-6-12;14-7-1-2-8(9(15)5-7)6-3-10(16)12(11(17)4-6)13(18,19)20/h5-6,12-14,16-17,24,34H,2-4,7-11,15H2,1H3;11-12,14H,2-10H2,1H3;1-5H.
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-propyloxan-2-yl)cyclohexan-1-ol;4-(5-propyloxan-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-propyloxan-2-yl)cyclohexan-1-ol;4-(5-propyloxan-2-yl)cyclohexan-1-one has a molecular weight of 1079.94 g/mol, XLogP of 16.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 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-propyloxan-2-yl)cyclohexan-1-ol;4-(5-propyloxan-2-yl)cyclohexan-1-one is sourced from PubChem (CID 159726222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).