2-bromo-2-[5-chloro-2-(trifluoromethoxy)phenyl]acetaldehyde

C9H5BrClF3O2 — CID 87993995

IUPAC2-bromo-2-[5-chloro-2-(trifluoromethoxy)phenyl]acetaldehyde
SMILESO=CC(Br)c1cc(Cl)ccc1OC(F)(F)F
InChIInChI=1S/C9H5BrClF3O2/c10-7(4-15)6-3-5(11)1-2-8(6)16-9(12,13)14/h1-4,7H
InChIKeyFEVUFMARNRTILK-UHFFFAOYSA-N
MW317.49 g/mol
LogP3.87
Rot. Bonds3

About 2-bromo-2-[5-chloro-2-(trifluoromethoxy)phenyl]acetaldehyde

2-bromo-2-[5-chloro-2-(trifluoromethoxy)phenyl]acetaldehyde (PubChem CID 87993995) has the molecular formula C9H5BrClF3O2 and a molecular weight of 317.49 g/mol. Its IUPAC name is 2-bromo-2-[5-chloro-2-(trifluoromethoxy)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-bromo-2-[5-chloro-2-(trifluoromethoxy)phenyl]acetaldehyde
PubChem CID87993995
Molecular FormulaC9H5BrClF3O2
Molecular Weight317.49 g/mol
Exact Mass315.91
IUPAC Name2-bromo-2-[5-chloro-2-(trifluoromethoxy)phenyl]acetaldehyde
SMILESO=CC(Br)c1cc(Cl)ccc1OC(F)(F)F
InChIInChI=1S/C9H5BrClF3O2/c10-7(4-15)6-3-5(11)1-2-8(6)16-9(12,13)14/h1-4,7H
InChIKeyFEVUFMARNRTILK-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.49
LogP ≤ 53.87
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-[5-chloro-2-(trifluoromethoxy)phenyl]acetaldehyde?
The IUPAC name of 2-bromo-2-[5-chloro-2-(trifluoromethoxy)phenyl]acetaldehyde (CID 87993995) is 2-bromo-2-[5-chloro-2-(trifluoromethoxy)phenyl]acetaldehyde.
What is the SMILES notation for 2-bromo-2-[5-chloro-2-(trifluoromethoxy)phenyl]acetaldehyde?
The canonical SMILES for 2-bromo-2-[5-chloro-2-(trifluoromethoxy)phenyl]acetaldehyde is O=CC(Br)c1cc(Cl)ccc1OC(F)(F)F.
What is the InChIKey of 2-bromo-2-[5-chloro-2-(trifluoromethoxy)phenyl]acetaldehyde?
The InChIKey is FEVUFMARNRTILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClF3O2/c10-7(4-15)6-3-5(11)1-2-8(6)16-9(12,13)14/h1-4,7H.
What are the key properties of 2-bromo-2-[5-chloro-2-(trifluoromethoxy)phenyl]acetaldehyde?
2-bromo-2-[5-chloro-2-(trifluoromethoxy)phenyl]acetaldehyde has a molecular weight of 317.49 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[5-chloro-2-(trifluoromethoxy)phenyl]acetaldehyde is sourced from PubChem (CID 87993995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).