4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde

C10H5BrF3N3O3 — CID 170750246

IUPAC4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde
SMILESO=Cc1c([N+](=O)[O-])cc2c(c(F)nn2CC(F)F)c1Br
InChIInChI=1S/C10H5BrF3N3O3/c11-9-4(3-18)5(17(19)20)1-6-8(9)10(14)15-16(6)2-7(12)13/h1,3,7H,2H2
InChIKeyOSCPUFQOCBPGPA-UHFFFAOYSA-N
MW352.07 g/mol
LogP2.92
Rot. Bonds4

About 4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde

4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde (PubChem CID 170750246) has the molecular formula C10H5BrF3N3O3 and a molecular weight of 352.07 g/mol. Its IUPAC name is 4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde.

Molecular Properties

Compound Name4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde
PubChem CID170750246
Molecular FormulaC10H5BrF3N3O3
Molecular Weight352.07 g/mol
Exact Mass350.95
IUPAC Name4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde
SMILESO=Cc1c([N+](=O)[O-])cc2c(c(F)nn2CC(F)F)c1Br
InChIInChI=1S/C10H5BrF3N3O3/c11-9-4(3-18)5(17(19)20)1-6-8(9)10(14)15-16(6)2-7(12)13/h1,3,7H,2H2
InChIKeyOSCPUFQOCBPGPA-UHFFFAOYSA-N
XLogP2.92
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.07
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

magnesium;4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde;2-chloropenta-1,3-diene;ethane;bromide
CID 170750245
2-chloro-6-(difluoromethyl)-4-nitropyridine-3-carbaldehyde
CID 118999855
6-(difluoromethyl)-2-methyl-4-nitropyridine-3-carbaldehyde
CID 130088296
1-(2,2-difluoroethyl)-3-iodo-5-nitropyrazole
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4-chloro-1-(2,2-difluoroethyl)-7-nitroindazol-3-amine
CID 146451145
2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde
CID 54756953
3-bromo-5-nitropyridine-4-carbaldehyde
CID 130966460
4-bromo-3,5-dinitrobenzaldehyde
CID 91286899
3-bromo-6-(difluoromethyl)-5-nitropyridine-2-carbaldehyde
CID 130069920
3,5-dibromo-1-[(2-fluoro-3-nitrophenyl)methyl]pyrazole
CID 107350441
6-(difluoromethyl)-3-hydroxy-4-nitropyridine-2-carbaldehyde
CID 130084402
3-bromo-6-(difluoromethyl)-4-nitro-2-(trifluoromethyl)pyridine
CID 134663698

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde?
The IUPAC name of 4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde (CID 170750246) is 4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde.
What is the SMILES notation for 4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde?
The canonical SMILES for 4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde is O=Cc1c([N+](=O)[O-])cc2c(c(F)nn2CC(F)F)c1Br.
What is the InChIKey of 4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde?
The InChIKey is OSCPUFQOCBPGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3N3O3/c11-9-4(3-18)5(17(19)20)1-6-8(9)10(14)15-16(6)2-7(12)13/h1,3,7H,2H2.
What are the key properties of 4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde?
4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde has a molecular weight of 352.07 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-difluoroethyl)-3-fluoro-6-nitroindazole-5-carbaldehyde is sourced from PubChem (CID 170750246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).