2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetohydrazide

C8H5BrF3N3O4 — CID 103484134

IUPAC2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetohydrazide
SMILESNNC(=O)C(F)(F)Oc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5BrF3N3O4/c9-3-1-5(15(17)18)6(2-4(3)10)19-8(11,12)7(16)14-13/h1-2H,13H2,(H,14,16)
InChIKeyBUFSNRFMQKHGBD-UHFFFAOYSA-N
MW344.04 g/mol
LogP1.46
Rot. Bonds4

About 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetohydrazide

2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetohydrazide (PubChem CID 103484134) has the molecular formula C8H5BrF3N3O4 and a molecular weight of 344.04 g/mol. Its IUPAC name is 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetohydrazide.

Molecular Properties

Compound Name2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetohydrazide
PubChem CID103484134
Molecular FormulaC8H5BrF3N3O4
Molecular Weight344.04 g/mol
Exact Mass342.94
IUPAC Name2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetohydrazide
SMILESNNC(=O)C(F)(F)Oc1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5BrF3N3O4/c9-3-1-5(15(17)18)6(2-4(3)10)19-8(11,12)7(16)14-13/h1-2H,13H2,(H,14,16)
InChIKeyBUFSNRFMQKHGBD-UHFFFAOYSA-N
XLogP1.46
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.04
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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

ethyl 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetate
CID 103483106
1-(4-bromo-5-fluoro-2-nitrophenoxy)butan-2-one
CID 103483442
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanol
CID 103483928
methyl 3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanoate
CID 103484044
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanimidamide
CID 103483313
2-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 66110128
3-(4-bromo-5-fluoro-2-nitrophenoxy)-N-ethylpropan-1-amine
CID 103483520
6-(4-bromo-5-fluoro-2-nitrophenoxy)hexan-3-one
CID 106802191
2-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-3,3-dimethylbutane-1-thiol
CID 103484405
4-(4-bromo-5-fluoro-2-nitrophenoxy)aniline
CID 66110501
1-bromo-2-fluoro-5-(fluoromethoxy)-4-nitrobenzene
CID 118807797

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetohydrazide?
The IUPAC name of 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetohydrazide (CID 103484134) is 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetohydrazide.
What is the SMILES notation for 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetohydrazide?
The canonical SMILES for 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetohydrazide is NNC(=O)C(F)(F)Oc1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetohydrazide?
The InChIKey is BUFSNRFMQKHGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3N3O4/c9-3-1-5(15(17)18)6(2-4(3)10)19-8(11,12)7(16)14-13/h1-2H,13H2,(H,14,16).
What are the key properties of 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetohydrazide?
2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetohydrazide has a molecular weight of 344.04 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-fluoro-2-nitrophenoxy)-2,2-difluoroacetohydrazide is sourced from PubChem (CID 103484134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).