methyl 2-[6-(bromomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate

C11H9BrF5NO3 — CID 134682476

IUPACmethyl 2-[6-(bromomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1nc(CBr)c(OC(F)(F)F)cc1C(F)F
InChIInChI=1S/C11H9BrF5NO3/c1-20-9(19)3-6-5(10(13)14)2-8(7(4-12)18-6)21-11(15,16)17/h2,10H,3-4H2,1H3
InChIKeyAYIICVAJXZAMDL-UHFFFAOYSA-N
MW378.09 g/mol
LogP3.53
Rot. Bonds5

About methyl 2-[6-(bromomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate

methyl 2-[6-(bromomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 134682476) has the molecular formula C11H9BrF5NO3 and a molecular weight of 378.09 g/mol. Its IUPAC name is methyl 2-[6-(bromomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(bromomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID134682476
Molecular FormulaC11H9BrF5NO3
Molecular Weight378.09 g/mol
Exact Mass376.97
IUPAC Namemethyl 2-[6-(bromomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1nc(CBr)c(OC(F)(F)F)cc1C(F)F
InChIInChI=1S/C11H9BrF5NO3/c1-20-9(19)3-6-5(10(13)14)2-8(7(4-12)18-6)21-11(15,16)17/h2,10H,3-4H2,1H3
InChIKeyAYIICVAJXZAMDL-UHFFFAOYSA-N
XLogP3.53
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.09
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[6-(bromomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate 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 2-[6-(bromomethyl)-2-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134663640
methyl 2-[3-bromo-6-(bromomethyl)-5-(difluoromethyl)-2-pyridinyl]acetate
CID 134674702
methyl 2-[2-(bromomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668956
ethyl 2-[6-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682247
methyl 2-[6-(aminomethyl)-5-bromo-3-(difluoromethyl)-2-pyridinyl]acetate
CID 134670892
methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682144
2-[6-(bromomethyl)-2-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118838119
methyl 2-[5-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134671507
methyl 2-[3-(difluoromethyl)-6-methyl-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 171029249
methyl 2-[3-iodo-6-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134662195
methyl 2-[6-(bromomethyl)-5-(difluoromethyl)-3-pyridinyl]acetate
CID 130098249
methyl 2-[2-(difluoromethyl)-6-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681746

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(bromomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[6-(bromomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate (CID 134682476) is methyl 2-[6-(bromomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[6-(bromomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[6-(bromomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate is COC(=O)Cc1nc(CBr)c(OC(F)(F)F)cc1C(F)F.
What is the InChIKey of methyl 2-[6-(bromomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is AYIICVAJXZAMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF5NO3/c1-20-9(19)3-6-5(10(13)14)2-8(7(4-12)18-6)21-11(15,16)17/h2,10H,3-4H2,1H3.
What are the key properties of methyl 2-[6-(bromomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate?
methyl 2-[6-(bromomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate has a molecular weight of 378.09 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(bromomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 134682476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).