1-bromo-2,3-difluorobenzene;carbanide;1,2-difluoro-3-(2-fluoro-6-methoxyphenyl)benzene;(2-fluoro-6-methoxyphenyl)boronic acid

C27H23BBrF6O4- — CID 162159634

IUPAC1-bromo-2,3-difluorobenzene;carbanide;1,2-difluoro-3-(2-fluoro-6-methoxyphenyl)benzene;(2-fluoro-6-methoxyphenyl)boronic acid
SMILESCOc1cccc(F)c1-c1cccc(F)c1F.COc1cccc(F)c1B(O)O.Fc1cccc(Br)c1F.[CH3-]
InChIInChI=1S/C13H9F3O.C7H8BFO3.C6H3BrF2.CH3/c1-17-11-7-3-5-9(14)12(11)8-4-2-6-10(15)13(8)16;1-12-6-4-2-3-5(9)7(6)8(10)11;7-4-2-1-3-5(8)6(4)9;/h2-7H,1H3;2-4,10-11H,1H3;1-3H;1H3/q;;;-1
InChIKeyZMHMNGFPISRFHZ-UHFFFAOYSA-N
MW616.18 g/mol
LogP6.47
Rot. Bonds4

About 1-bromo-2,3-difluorobenzene;carbanide;1,2-difluoro-3-(2-fluoro-6-methoxyphenyl)benzene;(2-fluoro-6-methoxyphenyl)boronic acid

1-bromo-2,3-difluorobenzene;carbanide;1,2-difluoro-3-(2-fluoro-6-methoxyphenyl)benzene;(2-fluoro-6-methoxyphenyl)boronic acid (PubChem CID 162159634) has the molecular formula C27H23BBrF6O4- and a molecular weight of 616.18 g/mol. Its IUPAC name is 1-bromo-2,3-difluorobenzene;carbanide;1,2-difluoro-3-(2-fluoro-6-methoxyphenyl)benzene;(2-fluoro-6-methoxyphenyl)boronic acid.

Molecular Properties

Compound Name1-bromo-2,3-difluorobenzene;carbanide;1,2-difluoro-3-(2-fluoro-6-methoxyphenyl)benzene;(2-fluoro-6-methoxyphenyl)boronic acid
PubChem CID162159634
Molecular FormulaC27H23BBrF6O4-
Molecular Weight616.18 g/mol
Exact Mass615.08
IUPAC Name1-bromo-2,3-difluorobenzene;carbanide;1,2-difluoro-3-(2-fluoro-6-methoxyphenyl)benzene;(2-fluoro-6-methoxyphenyl)boronic acid
SMILESCOc1cccc(F)c1-c1cccc(F)c1F.COc1cccc(F)c1B(O)O.Fc1cccc(Br)c1F.[CH3-]
InChIInChI=1S/C13H9F3O.C7H8BFO3.C6H3BrF2.CH3/c1-17-11-7-3-5-9(14)12(11)8-4-2-6-10(15)13(8)16;1-12-6-4-2-3-5(9)7(6)8(10)11;7-4-2-1-3-5(8)6(4)9;/h2-7H,1H3;2-4,10-11H,1H3;1-3H;1H3/q;;;-1
InChIKeyZMHMNGFPISRFHZ-UHFFFAOYSA-N
XLogP6.47
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.18
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-2,3-difluorobenzene;carbanide;1,2-difluoro-3-(2-fluoro-6-methoxyphenyl)benzene;(2-fluoro-6-methoxyphenyl)boronic acid?
The IUPAC name of 1-bromo-2,3-difluorobenzene;carbanide;1,2-difluoro-3-(2-fluoro-6-methoxyphenyl)benzene;(2-fluoro-6-methoxyphenyl)boronic acid (CID 162159634) is 1-bromo-2,3-difluorobenzene;carbanide;1,2-difluoro-3-(2-fluoro-6-methoxyphenyl)benzene;(2-fluoro-6-methoxyphenyl)boronic acid.
What is the SMILES notation for 1-bromo-2,3-difluorobenzene;carbanide;1,2-difluoro-3-(2-fluoro-6-methoxyphenyl)benzene;(2-fluoro-6-methoxyphenyl)boronic acid?
The canonical SMILES for 1-bromo-2,3-difluorobenzene;carbanide;1,2-difluoro-3-(2-fluoro-6-methoxyphenyl)benzene;(2-fluoro-6-methoxyphenyl)boronic acid is COc1cccc(F)c1-c1cccc(F)c1F.COc1cccc(F)c1B(O)O.Fc1cccc(Br)c1F.[CH3-].
What is the InChIKey of 1-bromo-2,3-difluorobenzene;carbanide;1,2-difluoro-3-(2-fluoro-6-methoxyphenyl)benzene;(2-fluoro-6-methoxyphenyl)boronic acid?
The InChIKey is ZMHMNGFPISRFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O.C7H8BFO3.C6H3BrF2.CH3/c1-17-11-7-3-5-9(14)12(11)8-4-2-6-10(15)13(8)16;1-12-6-4-2-3-5(9)7(6)8(10)11;7-4-2-1-3-5(8)6(4)9;/h2-7H,1H3;2-4,10-11H,1H3;1-3H;1H3/q;;;-1.
What are the key properties of 1-bromo-2,3-difluorobenzene;carbanide;1,2-difluoro-3-(2-fluoro-6-methoxyphenyl)benzene;(2-fluoro-6-methoxyphenyl)boronic acid?
1-bromo-2,3-difluorobenzene;carbanide;1,2-difluoro-3-(2-fluoro-6-methoxyphenyl)benzene;(2-fluoro-6-methoxyphenyl)boronic acid has a molecular weight of 616.18 g/mol, XLogP of 6.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3-difluorobenzene;carbanide;1,2-difluoro-3-(2-fluoro-6-methoxyphenyl)benzene;(2-fluoro-6-methoxyphenyl)boronic acid is sourced from PubChem (CID 162159634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).