2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane;1,3-difluoro-5-methoxybenzene;4-(3,4-difluorophenyl)-3,5-difluorophenol;bis(2-(3,5-difluorophenyl)-5-propyl-1,3-dioxane);2-propylpropane-1,3-diol

C65H73BrF14O10 — CID 160584869

IUPAC2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane;1,3-difluoro-5-methoxybenzene;4-(3,4-difluorophenyl)-3,5-difluorophenol;bis(2-(3,5-difluorophenyl)-5-propyl-1,3-dioxane);2-propylpropane-1,3-diol
SMILESCCCC(CO)CO.CCCC1COC(c2cc(F)c(C(F)(F)Br)c(F)c2)OC1.CCCC1COC(c2cc(F)cc(F)c2)OC1.CCCC1COC(c2cc(F)cc(F)c2)OC1.COc1cc(F)cc(F)c1.Oc1cc(F)c(-c2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C14H15BrF4O2.2C13H16F2O2.C12H6F4O.C7H6F2O.C6H14O2/c1-2-3-8-6-20-13(21-7-8)9-4-10(16)12(11(17)5-9)14(15,18)19;2*1-2-3-9-7-16-13(17-8-9)10-4-11(14)6-12(15)5-10;13-8-2-1-6(3-9(8)14)12-10(15)4-7(17)5-11(12)16;1-10-7-3-5(8)2-6(9)4-7;1-2-3-6(4-7)5-8/h4-5,8,13H,2-3,6-7H2,1H3;2*4-6,9,13H,2-3,7-8H2,1H3;1-5,17H;2-4H,1H3;6-8H,2-5H2,1H3
InChIKeyRCGOKEPXOHOHJA-UHFFFAOYSA-N
MW1360.16 g/mol
LogP17.70
Rot. Bonds16

About 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane;1,3-difluoro-5-methoxybenzene;4-(3,4-difluorophenyl)-3,5-difluorophenol;bis(2-(3,5-difluorophenyl)-5-propyl-1,3-dioxane);2-propylpropane-1,3-diol

2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane;1,3-difluoro-5-methoxybenzene;4-(3,4-difluorophenyl)-3,5-difluorophenol;bis(2-(3,5-difluorophenyl)-5-propyl-1,3-dioxane);2-propylpropane-1,3-diol (PubChem CID 160584869) has the molecular formula C65H73BrF14O10 and a molecular weight of 1360.16 g/mol. Its IUPAC name is 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane;1,3-difluoro-5-methoxybenzene;4-(3,4-difluorophenyl)-3,5-difluorophenol;bis(2-(3,5-difluorophenyl)-5-propyl-1,3-dioxane);2-propylpropane-1,3-diol.

Molecular Properties

Compound Name2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane;1,3-difluoro-5-methoxybenzene;4-(3,4-difluorophenyl)-3,5-difluorophenol;bis(2-(3,5-difluorophenyl)-5-propyl-1,3-dioxane);2-propylpropane-1,3-diol
PubChem CID160584869
Molecular FormulaC65H73BrF14O10
Molecular Weight1360.16 g/mol
Exact Mass1358.42
IUPAC Name2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane;1,3-difluoro-5-methoxybenzene;4-(3,4-difluorophenyl)-3,5-difluorophenol;bis(2-(3,5-difluorophenyl)-5-propyl-1,3-dioxane);2-propylpropane-1,3-diol
SMILESCCCC(CO)CO.CCCC1COC(c2cc(F)c(C(F)(F)Br)c(F)c2)OC1.CCCC1COC(c2cc(F)cc(F)c2)OC1.CCCC1COC(c2cc(F)cc(F)c2)OC1.COc1cc(F)cc(F)c1.Oc1cc(F)c(-c2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C14H15BrF4O2.2C13H16F2O2.C12H6F4O.C7H6F2O.C6H14O2/c1-2-3-8-6-20-13(21-7-8)9-4-10(16)12(11(17)5-9)14(15,18)19;2*1-2-3-9-7-16-13(17-8-9)10-4-11(14)6-12(15)5-10;13-8-2-1-6(3-9(8)14)12-10(15)4-7(17)5-11(12)16;1-10-7-3-5(8)2-6(9)4-7;1-2-3-6(4-7)5-8/h4-5,8,13H,2-3,6-7H2,1H3;2*4-6,9,13H,2-3,7-8H2,1H3;1-5,17H;2-4H,1H3;6-8H,2-5H2,1H3
InChIKeyRCGOKEPXOHOHJA-UHFFFAOYSA-N
XLogP17.70
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001360.16
LogP ≤ 517.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane;1,3-difluoro-5-methoxybenzene;4-(3,4-difluorophenyl)-3,5-difluorophenol;bis(2-(3,5-difluorophenyl)-5-propyl-1,3-dioxane);2-propylpropane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane;1,3-difluoro-5-methoxybenzene;4-(3,4-difluorophenyl)-3,5-difluorophenol;bis(2-(3,5-difluorophenyl)-5-propyl-1,3-dioxane);2-propylpropane-1,3-diol?
The IUPAC name of 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane;1,3-difluoro-5-methoxybenzene;4-(3,4-difluorophenyl)-3,5-difluorophenol;bis(2-(3,5-difluorophenyl)-5-propyl-1,3-dioxane);2-propylpropane-1,3-diol (CID 160584869) is 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane;1,3-difluoro-5-methoxybenzene;4-(3,4-difluorophenyl)-3,5-difluorophenol;bis(2-(3,5-difluorophenyl)-5-propyl-1,3-dioxane);2-propylpropane-1,3-diol.
What is the SMILES notation for 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane;1,3-difluoro-5-methoxybenzene;4-(3,4-difluorophenyl)-3,5-difluorophenol;bis(2-(3,5-difluorophenyl)-5-propyl-1,3-dioxane);2-propylpropane-1,3-diol?
The canonical SMILES for 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane;1,3-difluoro-5-methoxybenzene;4-(3,4-difluorophenyl)-3,5-difluorophenol;bis(2-(3,5-difluorophenyl)-5-propyl-1,3-dioxane);2-propylpropane-1,3-diol is CCCC(CO)CO.CCCC1COC(c2cc(F)c(C(F)(F)Br)c(F)c2)OC1.CCCC1COC(c2cc(F)cc(F)c2)OC1.CCCC1COC(c2cc(F)cc(F)c2)OC1.COc1cc(F)cc(F)c1.Oc1cc(F)c(-c2ccc(F)c(F)c2)c(F)c1.
What is the InChIKey of 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane;1,3-difluoro-5-methoxybenzene;4-(3,4-difluorophenyl)-3,5-difluorophenol;bis(2-(3,5-difluorophenyl)-5-propyl-1,3-dioxane);2-propylpropane-1,3-diol?
The InChIKey is RCGOKEPXOHOHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF4O2.2C13H16F2O2.C12H6F4O.C7H6F2O.C6H14O2/c1-2-3-8-6-20-13(21-7-8)9-4-10(16)12(11(17)5-9)14(15,18)19;2*1-2-3-9-7-16-13(17-8-9)10-4-11(14)6-12(15)5-10;13-8-2-1-6(3-9(8)14)12-10(15)4-7(17)5-11(12)16;1-10-7-3-5(8)2-6(9)4-7;1-2-3-6(4-7)5-8/h4-5,8,13H,2-3,6-7H2,1H3;2*4-6,9,13H,2-3,7-8H2,1H3;1-5,17H;2-4H,1H3;6-8H,2-5H2,1H3.
What are the key properties of 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane;1,3-difluoro-5-methoxybenzene;4-(3,4-difluorophenyl)-3,5-difluorophenol;bis(2-(3,5-difluorophenyl)-5-propyl-1,3-dioxane);2-propylpropane-1,3-diol?
2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane;1,3-difluoro-5-methoxybenzene;4-(3,4-difluorophenyl)-3,5-difluorophenol;bis(2-(3,5-difluorophenyl)-5-propyl-1,3-dioxane);2-propylpropane-1,3-diol has a molecular weight of 1360.16 g/mol, XLogP of 17.70, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bromo(difluoro)methyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane;1,3-difluoro-5-methoxybenzene;4-(3,4-difluorophenyl)-3,5-difluorophenol;bis(2-(3,5-difluorophenyl)-5-propyl-1,3-dioxane);2-propylpropane-1,3-diol is sourced from PubChem (CID 160584869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).