2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde

C8H3BrF3NO3 — CID 54756953

IUPAC2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde
SMILESO=Cc1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H3BrF3NO3/c9-6-1-4(8(10,11)12)2-7(13(15)16)5(6)3-14/h1-3H
InChIKeyRUUMFKVVFCSQEZ-UHFFFAOYSA-N
MW298.01 g/mol
LogP3.19
Rot. Bonds2

About 2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde

2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde (PubChem CID 54756953) has the molecular formula C8H3BrF3NO3 and a molecular weight of 298.01 g/mol. Its IUPAC name is 2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde
PubChem CID54756953
Molecular FormulaC8H3BrF3NO3
Molecular Weight298.01 g/mol
Exact Mass296.92
IUPAC Name2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde
SMILESO=Cc1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H3BrF3NO3/c9-6-1-4(8(10,11)12)2-7(13(15)16)5(6)3-14/h1-3H
InChIKeyRUUMFKVVFCSQEZ-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

3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde
CID 171000394
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
3-bromo-2-nitro-5-(trifluoromethyl)aniline
CID 99770461
2-amino-3-nitro-5-(trifluoromethyl)benzenesulfonic acid
CID 154163490
4-[2,6-dinitro-4-(trifluoromethyl)phenoxy]benzaldehyde
CID 2779971
3-bromo-5-nitropyridine-4-carbaldehyde
CID 130966460
1-(bromomethyl)-3-nitro-2,5-bis(trifluoromethyl)benzene
CID 134618123
1-bromo-3-(difluoromethyl)-2-nitro-5-(trifluoromethyl)benzene
CID 171002759
1-fluoro-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171030388
2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile
CID 171003733
5-bromo-3-[2-bromo-6-nitro-4-(trifluoromethyl)phenyl]-6-(trifluoromethyl)pyrimidin-4-one
CID 152574784
2-ethylsulfanyl-1,3-dinitro-5-(trifluoromethyl)benzene
CID 44589159

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde (CID 54756953) is 2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde is O=Cc1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde?
The InChIKey is RUUMFKVVFCSQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF3NO3/c9-6-1-4(8(10,11)12)2-7(13(15)16)5(6)3-14/h1-3H.
What are the key properties of 2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde?
2-bromo-6-nitro-4-(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 2-bromo-6-nitro-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 54756953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).