methyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate

C10H7BrF5NO2 — CID 171029600

IUPACmethyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(Br)ncc(C(F)F)c1C(F)(F)F
InChIInChI=1S/C10H7BrF5NO2/c1-19-6(18)2-4-7(10(14,15)16)5(9(12)13)3-17-8(4)11/h3,9H,2H2,1H3
InChIKeyKKUVYUCVRWMZHY-UHFFFAOYSA-N
MW348.07 g/mol
LogP3.52
Rot. Bonds3

About methyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate

methyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate (PubChem CID 171029600) has the molecular formula C10H7BrF5NO2 and a molecular weight of 348.07 g/mol. Its IUPAC name is methyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate
PubChem CID171029600
Molecular FormulaC10H7BrF5NO2
Molecular Weight348.07 g/mol
Exact Mass346.96
IUPAC Namemethyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(Br)ncc(C(F)F)c1C(F)(F)F
InChIInChI=1S/C10H7BrF5NO2/c1-19-6(18)2-4-7(10(14,15)16)5(9(12)13)3-17-8(4)11/h3,9H,2H2,1H3
InChIKeyKKUVYUCVRWMZHY-UHFFFAOYSA-N
XLogP3.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.07
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134684478
methyl 2-[2-bromo-3-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]acetate
CID 134684285
methyl 2-[2-bromo-5-(difluoromethyl)-4-iodo-3-pyridinyl]acetate
CID 134685063
methyl 2-[5-(difluoromethyl)-4-methyl-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 171029227
2-bromo-3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethyl)pyridine
CID 118990855
methyl 2-[3-bromo-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate
CID 134674264
methyl 2-[2-(aminomethyl)-4-bromo-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134676012
methyl 2-[2-bromo-3-(difluoromethyl)-5-methyl-4-pyridinyl]acetate
CID 134673899
methyl 2-[4-(difluoromethyl)-6-fluoro-3-(trifluoromethyl)-2-pyridinyl]acetate
CID 171029773
methyl 2-[6-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133087735
methyl 2-[6-(difluoromethyl)-4-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 133103864
methyl 2-[6-bromo-4-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134674905

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate (CID 171029600) is methyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate is COC(=O)Cc1c(Br)ncc(C(F)F)c1C(F)(F)F.
What is the InChIKey of methyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate?
The InChIKey is KKUVYUCVRWMZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF5NO2/c1-19-6(18)2-4-7(10(14,15)16)5(9(12)13)3-17-8(4)11/h3,9H,2H2,1H3.
What are the key properties of methyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate?
methyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate has a molecular weight of 348.07 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 171029600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).