1-bromo-4-[bromo(difluoro)methyl]benzene;1-[4-[bromo(difluoro)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;1-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid

C67H56BBr3F12O3 — CID 159745676

IUPAC1-bromo-4-[bromo(difluoro)methyl]benzene;1-[4-[bromo(difluoro)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;1-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid
SMILESCCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Br)cc3)c(F)c2)cc1.CCCc1ccc(-c2ccc(-c3ccc(C(F)(F)OC(F)(F)F)cc3)c(F)c2)cc1.CCCc1ccc(-c2ccc(B(O)O)c(F)c2)cc1.FC(F)(Br)c1ccc(Br)cc1
InChIInChI=1S/C23H18F6O.C22H18BrF3.C15H16BFO2.C7H4Br2F2/c1-2-3-15-4-6-16(7-5-15)18-10-13-20(21(24)14-18)17-8-11-19(12-9-17)22(25,26)30-23(27,28)29;1-2-3-15-4-6-16(7-5-15)18-10-13-20(21(24)14-18)17-8-11-19(12-9-17)22(23,25)26;1-2-3-11-4-6-12(7-5-11)13-8-9-14(16(18)19)15(17)10-13;8-6-3-1-5(2-4-6)7(9,10)11/h4-14H,2-3H2,1H3;4-14H,2-3H2,1H3;4-10,18-19H,2-3H2,1H3;1-4H
InChIKeyNCZZZFZSESKSQR-UHFFFAOYSA-N
MW1387.68 g/mol
LogP21.27
Rot. Bonds16

About 1-bromo-4-[bromo(difluoro)methyl]benzene;1-[4-[bromo(difluoro)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;1-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid

1-bromo-4-[bromo(difluoro)methyl]benzene;1-[4-[bromo(difluoro)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;1-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid (PubChem CID 159745676) has the molecular formula C67H56BBr3F12O3 and a molecular weight of 1387.68 g/mol. Its IUPAC name is 1-bromo-4-[bromo(difluoro)methyl]benzene;1-[4-[bromo(difluoro)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;1-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid.

Molecular Properties

Compound Name1-bromo-4-[bromo(difluoro)methyl]benzene;1-[4-[bromo(difluoro)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;1-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid
PubChem CID159745676
Molecular FormulaC67H56BBr3F12O3
Molecular Weight1387.68 g/mol
Exact Mass1384.17
IUPAC Name1-bromo-4-[bromo(difluoro)methyl]benzene;1-[4-[bromo(difluoro)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;1-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid
SMILESCCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Br)cc3)c(F)c2)cc1.CCCc1ccc(-c2ccc(-c3ccc(C(F)(F)OC(F)(F)F)cc3)c(F)c2)cc1.CCCc1ccc(-c2ccc(B(O)O)c(F)c2)cc1.FC(F)(Br)c1ccc(Br)cc1
InChIInChI=1S/C23H18F6O.C22H18BrF3.C15H16BFO2.C7H4Br2F2/c1-2-3-15-4-6-16(7-5-15)18-10-13-20(21(24)14-18)17-8-11-19(12-9-17)22(25,26)30-23(27,28)29;1-2-3-15-4-6-16(7-5-15)18-10-13-20(21(24)14-18)17-8-11-19(12-9-17)22(23,25)26;1-2-3-11-4-6-12(7-5-11)13-8-9-14(16(18)19)15(17)10-13;8-6-3-1-5(2-4-6)7(9,10)11/h4-14H,2-3H2,1H3;4-14H,2-3H2,1H3;4-10,18-19H,2-3H2,1H3;1-4H
InChIKeyNCZZZFZSESKSQR-UHFFFAOYSA-N
XLogP21.27
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001387.68
LogP ≤ 521.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[bromo(difluoro)methyl]benzene;1-[4-[bromo(difluoro)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;1-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid?
The IUPAC name of 1-bromo-4-[bromo(difluoro)methyl]benzene;1-[4-[bromo(difluoro)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;1-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid (CID 159745676) is 1-bromo-4-[bromo(difluoro)methyl]benzene;1-[4-[bromo(difluoro)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;1-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid.
What is the SMILES notation for 1-bromo-4-[bromo(difluoro)methyl]benzene;1-[4-[bromo(difluoro)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;1-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid?
The canonical SMILES for 1-bromo-4-[bromo(difluoro)methyl]benzene;1-[4-[bromo(difluoro)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;1-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid is CCCc1ccc(-c2ccc(-c3ccc(C(F)(F)Br)cc3)c(F)c2)cc1.CCCc1ccc(-c2ccc(-c3ccc(C(F)(F)OC(F)(F)F)cc3)c(F)c2)cc1.CCCc1ccc(-c2ccc(B(O)O)c(F)c2)cc1.FC(F)(Br)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[bromo(difluoro)methyl]benzene;1-[4-[bromo(difluoro)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;1-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid?
The InChIKey is NCZZZFZSESKSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F6O.C22H18BrF3.C15H16BFO2.C7H4Br2F2/c1-2-3-15-4-6-16(7-5-15)18-10-13-20(21(24)14-18)17-8-11-19(12-9-17)22(25,26)30-23(27,28)29;1-2-3-15-4-6-16(7-5-15)18-10-13-20(21(24)14-18)17-8-11-19(12-9-17)22(23,25)26;1-2-3-11-4-6-12(7-5-11)13-8-9-14(16(18)19)15(17)10-13;8-6-3-1-5(2-4-6)7(9,10)11/h4-14H,2-3H2,1H3;4-14H,2-3H2,1H3;4-10,18-19H,2-3H2,1H3;1-4H.
What are the key properties of 1-bromo-4-[bromo(difluoro)methyl]benzene;1-[4-[bromo(difluoro)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;1-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid?
1-bromo-4-[bromo(difluoro)methyl]benzene;1-[4-[bromo(difluoro)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;1-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid has a molecular weight of 1387.68 g/mol, XLogP of 21.27, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[bromo(difluoro)methyl]benzene;1-[4-[bromo(difluoro)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;1-[4-[difluoro(trifluoromethoxy)methyl]phenyl]-2-fluoro-4-(4-propylphenyl)benzene;[2-fluoro-4-(4-propylphenyl)phenyl]boronic acid is sourced from PubChem (CID 159745676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).