methyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate

C10H6BrF6NO3 — CID 134659274

IUPACmethyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)cc(CBr)nc1OC(F)(F)F
InChIInChI=1S/C10H6BrF6NO3/c1-20-8(19)6-5(9(12,13)14)2-4(3-11)18-7(6)21-10(15,16)17/h2H,3H2,1H3
InChIKeyCNJXANSMIUNNMW-UHFFFAOYSA-N
MW382.05 g/mol
LogP3.68
Rot. Bonds3

About methyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate

methyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 134659274) has the molecular formula C10H6BrF6NO3 and a molecular weight of 382.05 g/mol. Its IUPAC name is methyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID134659274
Molecular FormulaC10H6BrF6NO3
Molecular Weight382.05 g/mol
Exact Mass380.94
IUPAC Namemethyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)cc(CBr)nc1OC(F)(F)F
InChIInChI=1S/C10H6BrF6NO3/c1-20-8(19)6-5(9(12,13)14)2-4(3-11)18-7(6)21-10(15,16)17/h2H,3H2,1H3
InChIKeyCNJXANSMIUNNMW-UHFFFAOYSA-N
XLogP3.68
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.05
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate 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

methyl 3-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134672507
methyl 6-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134676098
methyl 2-[6-(bromomethyl)-4-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659684
ethyl 6-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134672513
methyl 2-(bromomethyl)-4-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylate
CID 134659469
ethyl 6-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134675576
methyl 6-oxo-2-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-3-carboxylate
CID 134666243
6-(bromomethyl)-3-hydroxy-2-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 134665868
methyl 3-(bromomethyl)-6-iodo-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134662859
methyl 4-hydroxy-2,6-bis(trifluoromethyl)benzoate
CID 134639096
methyl 2,6-bis(bromomethyl)pyridine-4-carboxylate
CID 23545489
2-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 134672483

Frequently Asked Questions

What is the IUPAC name of methyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate (CID 134659274) is methyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C(F)(F)F)cc(CBr)nc1OC(F)(F)F.
What is the InChIKey of methyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is CNJXANSMIUNNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF6NO3/c1-20-8(19)6-5(9(12,13)14)2-4(3-11)18-7(6)21-10(15,16)17/h2H,3H2,1H3.
What are the key properties of methyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate?
methyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 382.05 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 134659274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).