3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enal

C10H6BrF3O2 — CID 169460050

IUPAC3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enal
SMILESO=CC=Cc1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C10H6BrF3O2/c11-9-6-8(16-10(12,13)14)4-3-7(9)2-1-5-15/h1-6H
InChIKeyXIAZLESCYUYRAQ-UHFFFAOYSA-N
MW295.05 g/mol
LogP3.56
Rot. Bonds3

About 3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enal

3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enal (PubChem CID 169460050) has the molecular formula C10H6BrF3O2 and a molecular weight of 295.05 g/mol. Its IUPAC name is 3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enal.

Molecular Properties

Compound Name3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enal
PubChem CID169460050
Molecular FormulaC10H6BrF3O2
Molecular Weight295.05 g/mol
Exact Mass293.95
IUPAC Name3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enal
SMILESO=CC=Cc1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C10H6BrF3O2/c11-9-6-8(16-10(12,13)14)4-3-7(9)2-1-5-15/h1-6H
InChIKeyXIAZLESCYUYRAQ-UHFFFAOYSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.05
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 167530765
(Z)-3-[4-(trifluoromethoxy)phenyl]prop-2-enal
CID 122129912
3-[2-bromo-4-(trifluoromethoxy)phenyl]propanal
CID 134621372
[2-bromo-4-(trifluoromethoxy)phenyl]azanium
CID 146757846
2-bromo-1-methyl-4-(trifluoromethoxy)benzene
CID 54333957
2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde
CID 170997735
3-[2-bromo-5-(trifluoromethoxy)phenyl]propanal
CID 134621395
3-[5-hydroxy-2-(trifluoromethoxy)phenyl]prop-2-enal
CID 169459783
2-bromo-6-(trifluoromethoxy)naphthalene
CID 57429270
9H-fluoren-9-ylmethyl N-[4-[2-bromo-4-(trifluoromethoxy)phenyl]but-3-enyl]carbamate
CID 170493387
2-bromo-7-(trifluoromethoxy)naphthalene
CID 57429269
3-[2-chloro-4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 169482535

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enal?
The IUPAC name of 3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enal (CID 169460050) is 3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enal.
What is the SMILES notation for 3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enal?
The canonical SMILES for 3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enal is O=CC=Cc1ccc(OC(F)(F)F)cc1Br.
What is the InChIKey of 3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enal?
The InChIKey is XIAZLESCYUYRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3O2/c11-9-6-8(16-10(12,13)14)4-3-7(9)2-1-5-15/h1-6H.
What are the key properties of 3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enal?
3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enal has a molecular weight of 295.05 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enal is sourced from PubChem (CID 169460050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).