5-bromo-2,4-bis(trifluoromethyl)benzaldehyde

C9H3BrF6O — CID 119025268

IUPAC5-bromo-2,4-bis(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(Br)c(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H3BrF6O/c10-7-1-4(3-17)5(8(11,12)13)2-6(7)9(14,15)16/h1-3H
InChIKeyHHQQXTRHDDIQDM-UHFFFAOYSA-N
MW321.01 g/mol
LogP4.30
Rot. Bonds1

About 5-bromo-2,4-bis(trifluoromethyl)benzaldehyde

5-bromo-2,4-bis(trifluoromethyl)benzaldehyde (PubChem CID 119025268) has the molecular formula C9H3BrF6O and a molecular weight of 321.01 g/mol. Its IUPAC name is 5-bromo-2,4-bis(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name5-bromo-2,4-bis(trifluoromethyl)benzaldehyde
PubChem CID119025268
Molecular FormulaC9H3BrF6O
Molecular Weight321.01 g/mol
Exact Mass319.93
IUPAC Name5-bromo-2,4-bis(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(Br)c(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C9H3BrF6O/c10-7-1-4(3-17)5(8(11,12)13)2-6(7)9(14,15)16/h1-3H
InChIKeyHHQQXTRHDDIQDM-UHFFFAOYSA-N
XLogP4.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.01
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-methyl-2-(trifluoromethyl)benzaldehyde
CID 90394938
4-(bromomethyl)-2,5-bis(trifluoromethyl)benzaldehyde
CID 134618140
4-formyl-2,5-bis(trifluoromethyl)benzenesulfonamide
CID 134638617
5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde
CID 54758728
5-bromo-2,4-bis(trifluoromethyl)phenol
CID 119013784
5-fluoro-4-methoxy-2-(trifluoromethyl)benzaldehyde
CID 131331528
4-formyl-2,5-bis(trifluoromethyl)benzamide
CID 119008889
4-bromo-2-fluoro-3-methyl-6-(trifluoromethyl)benzaldehyde
CID 163388439
5-bromo-2,4-bis(trifluoromethyl)benzamide
CID 134640615
2-bromo-3,4-bis(trifluoromethyl)benzaldehyde
CID 134638660
4-bromo-2-fluoro-6-(trifluoromethyl)benzaldehyde
CID 131354810
ethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate
CID 134638706

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-bis(trifluoromethyl)benzaldehyde?
The IUPAC name of 5-bromo-2,4-bis(trifluoromethyl)benzaldehyde (CID 119025268) is 5-bromo-2,4-bis(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 5-bromo-2,4-bis(trifluoromethyl)benzaldehyde?
The canonical SMILES for 5-bromo-2,4-bis(trifluoromethyl)benzaldehyde is O=Cc1cc(Br)c(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 5-bromo-2,4-bis(trifluoromethyl)benzaldehyde?
The InChIKey is HHQQXTRHDDIQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF6O/c10-7-1-4(3-17)5(8(11,12)13)2-6(7)9(14,15)16/h1-3H.
What are the key properties of 5-bromo-2,4-bis(trifluoromethyl)benzaldehyde?
5-bromo-2,4-bis(trifluoromethyl)benzaldehyde has a molecular weight of 321.01 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-bis(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 119025268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).