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

C9H7BrClF2NO2 — CID 134684094

IUPACmethyl 2-[5-bromo-2-chloro-3-(difluoromethyl)-4-pyridinyl]acetate
SMILESCOC(=O)Cc1c(Br)cnc(Cl)c1C(F)F
InChIInChI=1S/C9H7BrClF2NO2/c1-16-6(15)2-4-5(10)3-14-8(11)7(4)9(12)13/h3,9H,2H2,1H3
InChIKeyGMWNOXKOWFZAJF-UHFFFAOYSA-N
MW314.51 g/mol
LogP3.15
Rot. Bonds3

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

methyl 2-[5-bromo-2-chloro-3-(difluoromethyl)-4-pyridinyl]acetate (PubChem CID 134684094) has the molecular formula C9H7BrClF2NO2 and a molecular weight of 314.51 g/mol. Its IUPAC name is methyl 2-[5-bromo-2-chloro-3-(difluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-bromo-2-chloro-3-(difluoromethyl)-4-pyridinyl]acetate
PubChem CID134684094
Molecular FormulaC9H7BrClF2NO2
Molecular Weight314.51 g/mol
Exact Mass312.93
IUPAC Namemethyl 2-[5-bromo-2-chloro-3-(difluoromethyl)-4-pyridinyl]acetate
SMILESCOC(=O)Cc1c(Br)cnc(Cl)c1C(F)F
InChIInChI=1S/C9H7BrClF2NO2/c1-16-6(15)2-4-5(10)3-14-8(11)7(4)9(12)13/h3,9H,2H2,1H3
InChIKeyGMWNOXKOWFZAJF-UHFFFAOYSA-N
XLogP3.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.51
LogP ≤ 53.15
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-[2-chloro-5-(difluoromethyl)-3-methoxy-4-pyridinyl]acetate
CID 134663534
methyl 2-[2-bromo-3-(difluoromethyl)-5-methyl-4-pyridinyl]acetate
CID 134673899
methyl 2-[3-bromo-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetate
CID 171029542
methyl 2-[2-chloro-5-(difluoromethyl)-3-iodo-4-pyridinyl]acetate
CID 134685488
methyl 2-[6-bromo-4-chloro-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134673608
methyl 2-[3-amino-2-chloro-5-(difluoromethyl)-4-pyridinyl]acetate
CID 134683940
methyl 2-[6-bromo-4-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134674905
methyl 2-[5-chloro-2-(chloromethyl)-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134675139
methyl 2-[6-bromo-2-chloro-3-(difluoromethyl)-4-pyridinyl]acetate
CID 134671637
ethyl 2-[2-chloro-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetate
CID 134676476
methyl 2-[3-bromo-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate
CID 134674264
methyl 2-[3,5-dichloro-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134683841

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-bromo-2-chloro-3-(difluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-bromo-2-chloro-3-(difluoromethyl)-4-pyridinyl]acetate (CID 134684094) is methyl 2-[5-bromo-2-chloro-3-(difluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-bromo-2-chloro-3-(difluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-bromo-2-chloro-3-(difluoromethyl)-4-pyridinyl]acetate is COC(=O)Cc1c(Br)cnc(Cl)c1C(F)F.
What is the InChIKey of methyl 2-[5-bromo-2-chloro-3-(difluoromethyl)-4-pyridinyl]acetate?
The InChIKey is GMWNOXKOWFZAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClF2NO2/c1-16-6(15)2-4-5(10)3-14-8(11)7(4)9(12)13/h3,9H,2H2,1H3.
What are the key properties of methyl 2-[5-bromo-2-chloro-3-(difluoromethyl)-4-pyridinyl]acetate?
methyl 2-[5-bromo-2-chloro-3-(difluoromethyl)-4-pyridinyl]acetate has a molecular weight of 314.51 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-bromo-2-chloro-3-(difluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 134684094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).