5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;[4-(4-cycloheptylphenyl)-2-fluorophenyl]boronic acid;[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]cycloheptane

C64H50BBrF16O4 — CID 160923137

IUPAC5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;[4-(4-cycloheptylphenyl)-2-fluorophenyl]boronic acid;[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]cycloheptane
SMILESFc1cc(-c2ccc(C3CCCCCC3)cc2)ccc1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1.Fc1cc(OC(F)(F)c2c(F)cc(Br)cc2F)cc(F)c1F.OB(O)c1ccc(-c2ccc(C3CCCCCC3)cc2)cc1F
InChIInChI=1S/C32H24F8O.C19H22BFO2.C13H4BrF7O/c33-25-13-21(20-9-7-19(8-10-20)18-5-3-1-2-4-6-18)11-12-24(25)22-14-26(34)30(27(35)15-22)32(39,40)41-23-16-28(36)31(38)29(37)17-23;21-19-13-17(11-12-18(19)20(22)23)16-9-7-15(8-10-16)14-5-3-1-2-4-6-14;14-5-1-7(15)11(8(16)2-5)13(20,21)22-6-3-9(17)12(19)10(18)4-6/h7-18H,1-6H2;7-14,22-23H,1-6H2;1-4H
InChIKeySSHDSJJFDBDAKC-UHFFFAOYSA-N
MW1277.78 g/mol
LogP19.30
Rot. Bonds12

About 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;[4-(4-cycloheptylphenyl)-2-fluorophenyl]boronic acid;[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]cycloheptane

5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;[4-(4-cycloheptylphenyl)-2-fluorophenyl]boronic acid;[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]cycloheptane (PubChem CID 160923137) has the molecular formula C64H50BBrF16O4 and a molecular weight of 1277.78 g/mol. Its IUPAC name is 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;[4-(4-cycloheptylphenyl)-2-fluorophenyl]boronic acid;[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]cycloheptane.

Molecular Properties

Compound Name5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;[4-(4-cycloheptylphenyl)-2-fluorophenyl]boronic acid;[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]cycloheptane
PubChem CID160923137
Molecular FormulaC64H50BBrF16O4
Molecular Weight1277.78 g/mol
Exact Mass1276.27
IUPAC Name5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;[4-(4-cycloheptylphenyl)-2-fluorophenyl]boronic acid;[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]cycloheptane
SMILESFc1cc(-c2ccc(C3CCCCCC3)cc2)ccc1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1.Fc1cc(OC(F)(F)c2c(F)cc(Br)cc2F)cc(F)c1F.OB(O)c1ccc(-c2ccc(C3CCCCCC3)cc2)cc1F
InChIInChI=1S/C32H24F8O.C19H22BFO2.C13H4BrF7O/c33-25-13-21(20-9-7-19(8-10-20)18-5-3-1-2-4-6-18)11-12-24(25)22-14-26(34)30(27(35)15-22)32(39,40)41-23-16-28(36)31(38)29(37)17-23;21-19-13-17(11-12-18(19)20(22)23)16-9-7-15(8-10-16)14-5-3-1-2-4-6-14;14-5-1-7(15)11(8(16)2-5)13(20,21)22-6-3-9(17)12(19)10(18)4-6/h7-18H,1-6H2;7-14,22-23H,1-6H2;1-4H
InChIKeySSHDSJJFDBDAKC-UHFFFAOYSA-N
XLogP19.30
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001277.78
LogP ≤ 519.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane
CID 159808134
5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 118283137
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethoxycyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59329733
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethylsulfanylcyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59328399
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-octylcyclohexyl)phenyl]phenyl]benzene
CID 59328278
5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2-propyl-2,3-dihydro-1H-indene;[2-fluoro-4-(2-propyl-2,3-dihydro-1H-inden-5-yl)phenyl]boronic acid;palladium;tetrakis(triphenylphosphane)
CID 158396021
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene;2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-1-phenylbenzene;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)phenyl]benzene;yttrium
CID 158286430
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(2-fluoro-4-phenylphenyl)benzene;ethane
CID 144768956
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;ethane
CID 145464155
5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 145464058
5-[4-(4-cyclohex-2-en-1-yl-2-fluorophenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 145464275
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 59328460

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;[4-(4-cycloheptylphenyl)-2-fluorophenyl]boronic acid;[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]cycloheptane?
The IUPAC name of 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;[4-(4-cycloheptylphenyl)-2-fluorophenyl]boronic acid;[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]cycloheptane (CID 160923137) is 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;[4-(4-cycloheptylphenyl)-2-fluorophenyl]boronic acid;[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]cycloheptane.
What is the SMILES notation for 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;[4-(4-cycloheptylphenyl)-2-fluorophenyl]boronic acid;[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]cycloheptane?
The canonical SMILES for 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;[4-(4-cycloheptylphenyl)-2-fluorophenyl]boronic acid;[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]cycloheptane is Fc1cc(-c2ccc(C3CCCCCC3)cc2)ccc1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1.Fc1cc(OC(F)(F)c2c(F)cc(Br)cc2F)cc(F)c1F.OB(O)c1ccc(-c2ccc(C3CCCCCC3)cc2)cc1F.
What is the InChIKey of 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;[4-(4-cycloheptylphenyl)-2-fluorophenyl]boronic acid;[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]cycloheptane?
The InChIKey is SSHDSJJFDBDAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F8O.C19H22BFO2.C13H4BrF7O/c33-25-13-21(20-9-7-19(8-10-20)18-5-3-1-2-4-6-18)11-12-24(25)22-14-26(34)30(27(35)15-22)32(39,40)41-23-16-28(36)31(38)29(37)17-23;21-19-13-17(11-12-18(19)20(22)23)16-9-7-15(8-10-16)14-5-3-1-2-4-6-14;14-5-1-7(15)11(8(16)2-5)13(20,21)22-6-3-9(17)12(19)10(18)4-6/h7-18H,1-6H2;7-14,22-23H,1-6H2;1-4H.
What are the key properties of 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;[4-(4-cycloheptylphenyl)-2-fluorophenyl]boronic acid;[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]cycloheptane?
5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;[4-(4-cycloheptylphenyl)-2-fluorophenyl]boronic acid;[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]cycloheptane has a molecular weight of 1277.78 g/mol, XLogP of 19.30, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;[4-(4-cycloheptylphenyl)-2-fluorophenyl]boronic acid;[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]cycloheptane is sourced from PubChem (CID 160923137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).