5-bromo-2,3-difluorobenzaldehyde;5-bromo-7-fluoro-1H-indazole

C14H7Br2F3N2O — CID 161015055

IUPAC5-bromo-2,3-difluorobenzaldehyde;5-bromo-7-fluoro-1H-indazole
SMILESFc1cc(Br)cc2cn[nH]c12.O=Cc1cc(Br)cc(F)c1F
InChIInChI=1S/C7H3BrF2O.C7H4BrFN2/c8-5-1-4(3-11)7(10)6(9)2-5;8-5-1-4-3-10-11-7(4)6(9)2-5/h1-3H;1-3H,(H,10,11)
InChIKeyTXPPMKFCOIZUJW-UHFFFAOYSA-N
MW436.03 g/mol
LogP5.00
Rot. Bonds1

About 5-bromo-2,3-difluorobenzaldehyde;5-bromo-7-fluoro-1H-indazole

5-bromo-2,3-difluorobenzaldehyde;5-bromo-7-fluoro-1H-indazole (PubChem CID 161015055) has the molecular formula C14H7Br2F3N2O and a molecular weight of 436.03 g/mol. Its IUPAC name is 5-bromo-2,3-difluorobenzaldehyde;5-bromo-7-fluoro-1H-indazole.

Molecular Properties

Compound Name5-bromo-2,3-difluorobenzaldehyde;5-bromo-7-fluoro-1H-indazole
PubChem CID161015055
Molecular FormulaC14H7Br2F3N2O
Molecular Weight436.03 g/mol
Exact Mass433.89
IUPAC Name5-bromo-2,3-difluorobenzaldehyde;5-bromo-7-fluoro-1H-indazole
SMILESFc1cc(Br)cc2cn[nH]c12.O=Cc1cc(Br)cc(F)c1F
InChIInChI=1S/C7H3BrF2O.C7H4BrFN2/c8-5-1-4(3-11)7(10)6(9)2-5;8-5-1-4-3-10-11-7(4)6(9)2-5/h1-3H;1-3H,(H,10,11)
InChIKeyTXPPMKFCOIZUJW-UHFFFAOYSA-N
XLogP5.00
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.03
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-difluorobenzaldehyde;5-bromo-7-fluoro-1H-indazole?
The IUPAC name of 5-bromo-2,3-difluorobenzaldehyde;5-bromo-7-fluoro-1H-indazole (CID 161015055) is 5-bromo-2,3-difluorobenzaldehyde;5-bromo-7-fluoro-1H-indazole.
What is the SMILES notation for 5-bromo-2,3-difluorobenzaldehyde;5-bromo-7-fluoro-1H-indazole?
The canonical SMILES for 5-bromo-2,3-difluorobenzaldehyde;5-bromo-7-fluoro-1H-indazole is Fc1cc(Br)cc2cn[nH]c12.O=Cc1cc(Br)cc(F)c1F.
What is the InChIKey of 5-bromo-2,3-difluorobenzaldehyde;5-bromo-7-fluoro-1H-indazole?
The InChIKey is TXPPMKFCOIZUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF2O.C7H4BrFN2/c8-5-1-4(3-11)7(10)6(9)2-5;8-5-1-4-3-10-11-7(4)6(9)2-5/h1-3H;1-3H,(H,10,11).
What are the key properties of 5-bromo-2,3-difluorobenzaldehyde;5-bromo-7-fluoro-1H-indazole?
5-bromo-2,3-difluorobenzaldehyde;5-bromo-7-fluoro-1H-indazole has a molecular weight of 436.03 g/mol, XLogP of 5.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-difluorobenzaldehyde;5-bromo-7-fluoro-1H-indazole is sourced from PubChem (CID 161015055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).