methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate

C11H9BrF5NO3 — CID 134682144

IUPACmethyl 2-[3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1ncc(C(F)F)c(OC(F)(F)F)c1CBr
InChIInChI=1S/C11H9BrF5NO3/c1-20-8(19)2-7-5(3-12)9(21-11(15,16)17)6(4-18-7)10(13)14/h4,10H,2-3H2,1H3
InChIKeyAMQWBDYNKSYXQM-UHFFFAOYSA-N
MW378.09 g/mol
LogP3.53
Rot. Bonds5

About methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate

methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 134682144) has the molecular formula C11H9BrF5NO3 and a molecular weight of 378.09 g/mol. Its IUPAC name is methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID134682144
Molecular FormulaC11H9BrF5NO3
Molecular Weight378.09 g/mol
Exact Mass376.97
IUPAC Namemethyl 2-[3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1ncc(C(F)F)c(OC(F)(F)F)c1CBr
InChIInChI=1S/C11H9BrF5NO3/c1-20-8(19)2-7-5(3-12)9(21-11(15,16)17)6(4-18-7)10(13)14/h4,10H,2-3H2,1H3
InChIKeyAMQWBDYNKSYXQM-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'}

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Related Compounds

ethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659427
methyl 2-[4-(bromomethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134665316
methyl 2-[3-(difluoromethyl)-5-fluoro-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134666514
methyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 134682906
methyl 2-[6-(bromomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682476
2-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 118804455
methyl 2-[5-(difluoromethyl)-3-fluoro-4-methoxy-2-pyridinyl]acetate
CID 133105735
methyl 2-[3-(chloromethyl)-5-methoxy-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679506
methyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134669365
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
2-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-4-carboxylic acid
CID 118827001

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate (CID 134682144) is methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate is COC(=O)Cc1ncc(C(F)F)c(OC(F)(F)F)c1CBr.
What is the InChIKey of methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is AMQWBDYNKSYXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF5NO3/c1-20-8(19)2-7-5(3-12)9(21-11(15,16)17)6(4-18-7)10(13)14/h4,10H,2-3H2,1H3.
What are the key properties of methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate?
methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-4-(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-[3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 134682144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).