2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde

C10H5BrF3NO4 — CID 171015020

IUPAC2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(C(F)(F)F)c([N+](=O)[O-])cc1C(=O)CBr
InChIInChI=1S/C10H5BrF3NO4/c11-3-9(17)6-2-8(15(18)19)7(10(12,13)14)1-5(6)4-16/h1-2,4H,3H2
InChIKeyZNEHIENHKSHKIT-UHFFFAOYSA-N
MW340.05 g/mol
LogP3.00
Rot. Bonds4

About 2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde

2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde (PubChem CID 171015020) has the molecular formula C10H5BrF3NO4 and a molecular weight of 340.05 g/mol. Its IUPAC name is 2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde
PubChem CID171015020
Molecular FormulaC10H5BrF3NO4
Molecular Weight340.05 g/mol
Exact Mass338.94
IUPAC Name2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(C(F)(F)F)c([N+](=O)[O-])cc1C(=O)CBr
InChIInChI=1S/C10H5BrF3NO4/c11-3-9(17)6-2-8(15(18)19)7(10(12,13)14)1-5(6)4-16/h1-2,4H,3H2
InChIKeyZNEHIENHKSHKIT-UHFFFAOYSA-N
XLogP3.00
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.05
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde
CID 171015249
1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171002976
2-bromo-5-nitro-4-(trifluoromethyl)benzamide
CID 171003210
2-bromo-1-(2-fluoro-4-hydroxy-5-nitrophenyl)ethanone
CID 171021355
2-chloro-5-nitro-4-(trifluoromethyl)benzoic acid
CID 178201491
3-(2-bromoacetyl)-5-iodo-2-(trifluoromethyl)benzaldehyde
CID 171021631
1-(4-amino-2-fluoro-5-nitrophenyl)-2-bromoethanone
CID 171018225
3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde
CID 171000394
(E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000296
2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028730
3-(2-bromoacetyl)-4-iodo-5-(trifluoromethyl)benzaldehyde
CID 171022226
3-(2-bromoacetyl)-2-iodo-5-(trifluoromethyl)benzaldehyde
CID 171021391

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde (CID 171015020) is 2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde is O=Cc1cc(C(F)(F)F)c([N+](=O)[O-])cc1C(=O)CBr.
What is the InChIKey of 2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde?
The InChIKey is ZNEHIENHKSHKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF3NO4/c11-3-9(17)6-2-8(15(18)19)7(10(12,13)14)1-5(6)4-16/h1-2,4H,3H2.
What are the key properties of 2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde?
2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde has a molecular weight of 340.05 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoacetyl)-4-nitro-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 171015020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).