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

C9H7BrF3NO2 — CID 134674264

IUPACmethyl 2-[3-bromo-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate
SMILESCOC(=O)Cc1c(C(F)F)cnc(F)c1Br
InChIInChI=1S/C9H7BrF3NO2/c1-16-6(15)2-4-5(8(11)12)3-14-9(13)7(4)10/h3,8H,2H2,1H3
InChIKeyMRRXAAPLHSAQRA-UHFFFAOYSA-N
MW298.06 g/mol
LogP2.64
Rot. Bonds3

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

methyl 2-[3-bromo-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate (PubChem CID 134674264) has the molecular formula C9H7BrF3NO2 and a molecular weight of 298.06 g/mol. Its IUPAC name is methyl 2-[3-bromo-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-bromo-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate
PubChem CID134674264
Molecular FormulaC9H7BrF3NO2
Molecular Weight298.06 g/mol
Exact Mass296.96
IUPAC Namemethyl 2-[3-bromo-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate
SMILESCOC(=O)Cc1c(C(F)F)cnc(F)c1Br
InChIInChI=1S/C9H7BrF3NO2/c1-16-6(15)2-4-5(8(11)12)3-14-9(13)7(4)10/h3,8H,2H2,1H3
InChIKeyMRRXAAPLHSAQRA-UHFFFAOYSA-N
XLogP2.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.06
LogP ≤ 52.64
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

methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate
CID 133103983
methyl 2-[2-bromo-3-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]acetate
CID 134684285
methyl 2-[2-(aminomethyl)-4-bromo-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134676012
methyl 2-[5-(difluoromethyl)-2,3-diiodo-4-pyridinyl]acetate
CID 134668582
methyl 2-[3-amino-2-chloro-5-(difluoromethyl)-4-pyridinyl]acetate
CID 134683940
methyl 2-[6-bromo-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetate
CID 134671729
methyl 2-[2-bromo-5-(difluoromethyl)-4-iodo-3-pyridinyl]acetate
CID 134685063
methyl 2-[4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetate
CID 133091160
methyl 2-[3-(difluoromethyl)-5-hydroxy-4-pyridinyl]acetate
CID 133093227
methyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 171029600
methyl 2-[2-chloro-5-(difluoromethyl)-3-methoxy-4-pyridinyl]acetate
CID 134663534
methyl 2-[3-bromo-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate
CID 171029542

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-bromo-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate?
The IUPAC name of methyl 2-[3-bromo-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate (CID 134674264) is methyl 2-[3-bromo-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[3-bromo-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate?
The canonical SMILES for methyl 2-[3-bromo-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate is COC(=O)Cc1c(C(F)F)cnc(F)c1Br.
What is the InChIKey of methyl 2-[3-bromo-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate?
The InChIKey is MRRXAAPLHSAQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF3NO2/c1-16-6(15)2-4-5(8(11)12)3-14-9(13)7(4)10/h3,8H,2H2,1H3.
What are the key properties of methyl 2-[3-bromo-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate?
methyl 2-[3-bromo-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate has a molecular weight of 298.06 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-bromo-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate is sourced from PubChem (CID 134674264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).