3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde

C8H3BrF3NO3 — CID 171000394

IUPAC3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(C(F)(F)F)cc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C8H3BrF3NO3/c9-6-2-5(8(10,11)12)1-4(3-14)7(6)13(15)16/h1-3H
InChIKeyZDFAIOQSDXRGOJ-UHFFFAOYSA-N
MW298.01 g/mol
LogP3.19
Rot. Bonds2

About 3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde

3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde (PubChem CID 171000394) has the molecular formula C8H3BrF3NO3 and a molecular weight of 298.01 g/mol. Its IUPAC name is 3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde
PubChem CID171000394
Molecular FormulaC8H3BrF3NO3
Molecular Weight298.01 g/mol
Exact Mass296.92
IUPAC Name3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(C(F)(F)F)cc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C8H3BrF3NO3/c9-6-2-5(8(10,11)12)1-4(3-14)7(6)13(15)16/h1-3H
InChIKeyZDFAIOQSDXRGOJ-UHFFFAOYSA-N
XLogP3.19
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.01
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene
CID 171002759
3-bromo-2-nitro-5-(trifluoromethyl)aniline
CID 99770461
2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde
CID 54756953
2-[3-formyl-2-nitro-5-(trifluoromethyl)phenyl]acetonitrile
CID 171015776
2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;2,6-dibromo-4-(trifluoromethyl)aniline
CID 160960727
2-acetyl-3-bromo-5-(trifluoromethyl)benzaldehyde
CID 171004707
5-bromo-4-nitropyridine-3-carbaldehyde
CID 131052824
3-bromo-4-nitro-5-(trifluoromethyl)phenol
CID 131259234
2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde
CID 171015020
7-bromo-4-nitro-1,3-benzodioxole-5-carbaldehyde
CID 59176011
2,3-dimethyl-5-(trifluoromethyl)benzaldehyde
CID 162568295
2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde
CID 171015249

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde (CID 171000394) is 3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde is O=Cc1cc(C(F)(F)F)cc(Br)c1[N+](=O)[O-].
What is the InChIKey of 3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde?
The InChIKey is ZDFAIOQSDXRGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF3NO3/c9-6-2-5(8(10,11)12)1-4(3-14)7(6)13(15)16/h1-3H.
What are the key properties of 3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde?
3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde has a molecular weight of 298.01 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 171000394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).