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

C8H3BrF4O — CID 74891939

IUPAC3-bromo-2-fluoro-5-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(C(F)(F)F)cc(Br)c1F
InChIInChI=1S/C8H3BrF4O/c9-6-2-5(8(11,12)13)1-4(3-14)7(6)10/h1-3H
InChIKeyPSTGIBLLFFOZOP-UHFFFAOYSA-N
MW271.01 g/mol
LogP3.42
Rot. Bonds1

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

3-bromo-2-fluoro-5-(trifluoromethyl)benzaldehyde (PubChem CID 74891939) has the molecular formula C8H3BrF4O and a molecular weight of 271.01 g/mol. Its IUPAC name is 3-bromo-2-fluoro-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name3-bromo-2-fluoro-5-(trifluoromethyl)benzaldehyde
PubChem CID74891939
Molecular FormulaC8H3BrF4O
Molecular Weight271.01 g/mol
Exact Mass269.93
IUPAC Name3-bromo-2-fluoro-5-(trifluoromethyl)benzaldehyde
SMILESO=Cc1cc(C(F)(F)F)cc(Br)c1F
InChIInChI=1S/C8H3BrF4O/c9-6-2-5(8(11,12)13)1-4(3-14)7(6)10/h1-3H
InChIKeyPSTGIBLLFFOZOP-UHFFFAOYSA-N
XLogP3.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.01
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 3-bromo-2-fluoro-5-(trifluoromethyl)benzaldehyde (CID 74891939) is 3-bromo-2-fluoro-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 3-bromo-2-fluoro-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 3-bromo-2-fluoro-5-(trifluoromethyl)benzaldehyde is O=Cc1cc(C(F)(F)F)cc(Br)c1F.
What is the InChIKey of 3-bromo-2-fluoro-5-(trifluoromethyl)benzaldehyde?
The InChIKey is PSTGIBLLFFOZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrF4O/c9-6-2-5(8(11,12)13)1-4(3-14)7(6)10/h1-3H.
What are the key properties of 3-bromo-2-fluoro-5-(trifluoromethyl)benzaldehyde?
3-bromo-2-fluoro-5-(trifluoromethyl)benzaldehyde has a molecular weight of 271.01 g/mol, XLogP of 3.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 74891939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).