2-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-4-carbaldehyde

C9H4BrF6NO2 — CID 134676064

IUPAC2-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-4-carbaldehyde
SMILESO=Cc1c(C(F)(F)F)cnc(CBr)c1OC(F)(F)F
InChIInChI=1S/C9H4BrF6NO2/c10-1-6-7(19-9(14,15)16)4(3-18)5(2-17-6)8(11,12)13/h2-3H,1H2
InChIKeyXITTZPGITKBBOR-UHFFFAOYSA-N
MW352.03 g/mol
LogP3.71
Rot. Bonds3

About 2-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-4-carbaldehyde

2-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-4-carbaldehyde (PubChem CID 134676064) has the molecular formula C9H4BrF6NO2 and a molecular weight of 352.03 g/mol. Its IUPAC name is 2-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-4-carbaldehyde
PubChem CID134676064
Molecular FormulaC9H4BrF6NO2
Molecular Weight352.03 g/mol
Exact Mass350.93
IUPAC Name2-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-4-carbaldehyde
SMILESO=Cc1c(C(F)(F)F)cnc(CBr)c1OC(F)(F)F
InChIInChI=1S/C9H4BrF6NO2/c10-1-6-7(19-9(14,15)16)4(3-18)5(2-17-6)8(11,12)13/h2-3H,1H2
InChIKeyXITTZPGITKBBOR-UHFFFAOYSA-N
XLogP3.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.03
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-4-carbaldehyde 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

6-(bromomethyl)-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carbaldehyde
CID 134672645
2-(bromomethyl)-4-methoxy-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine
CID 134670134
2-(bromomethyl)-5-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carbaldehyde
CID 134671574
6-(bromomethyl)-5-iodo-4-(trifluoromethoxy)pyridine-3-carbaldehyde
CID 130113178
methyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134659469
2-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine
CID 134667801
5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbaldehyde
CID 134667822
4-methoxy-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carbaldehyde
CID 134665245
2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134682332
methyl 6-(bromomethyl)-5-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134679388
2-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 118827001
[2-(bromomethyl)-5-iodo-3-(trifluoromethoxy)-4-pyridinyl]methanol
CID 118843706

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-4-carbaldehyde?
The IUPAC name of 2-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-4-carbaldehyde (CID 134676064) is 2-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-4-carbaldehyde.
What is the SMILES notation for 2-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-4-carbaldehyde?
The canonical SMILES for 2-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-4-carbaldehyde is O=Cc1c(C(F)(F)F)cnc(CBr)c1OC(F)(F)F.
What is the InChIKey of 2-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-4-carbaldehyde?
The InChIKey is XITTZPGITKBBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF6NO2/c10-1-6-7(19-9(14,15)16)4(3-18)5(2-17-6)8(11,12)13/h2-3H,1H2.
What are the key properties of 2-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-4-carbaldehyde?
2-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-4-carbaldehyde has a molecular weight of 352.03 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-4-carbaldehyde is sourced from PubChem (CID 134676064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).