2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetaldehyde

C8H4BrClF3NO — CID 87926516

IUPAC2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetaldehyde
SMILESO=CC(Br)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H4BrClF3NO/c9-5(3-15)7-6(10)1-4(2-14-7)8(11,12)13/h1-3,5H
InChIKeyOHSCARGSBBVFIB-UHFFFAOYSA-N
MW302.48 g/mol
LogP3.39
Rot. Bonds2

About 2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetaldehyde

2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetaldehyde (PubChem CID 87926516) has the molecular formula C8H4BrClF3NO and a molecular weight of 302.48 g/mol. Its IUPAC name is 2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetaldehyde.

Molecular Properties

Compound Name2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetaldehyde
PubChem CID87926516
Molecular FormulaC8H4BrClF3NO
Molecular Weight302.48 g/mol
Exact Mass300.91
IUPAC Name2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetaldehyde
SMILESO=CC(Br)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C8H4BrClF3NO/c9-5(3-15)7-6(10)1-4(2-14-7)8(11,12)13/h1-3,5H
InChIKeyOHSCARGSBBVFIB-UHFFFAOYSA-N
XLogP3.39
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetaldehyde?
The IUPAC name of 2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetaldehyde (CID 87926516) is 2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetaldehyde.
What is the SMILES notation for 2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetaldehyde?
The canonical SMILES for 2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetaldehyde is O=CC(Br)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetaldehyde?
The InChIKey is OHSCARGSBBVFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClF3NO/c9-5(3-15)7-6(10)1-4(2-14-7)8(11,12)13/h1-3,5H.
What are the key properties of 2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetaldehyde?
2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetaldehyde has a molecular weight of 302.48 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetaldehyde is sourced from PubChem (CID 87926516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).