methyl 2-[6-(bromomethyl)-4-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate

C10H8BrF4NO3 — CID 134659684

IUPACmethyl 2-[6-(bromomethyl)-4-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(F)cc(CBr)nc1OC(F)(F)F
InChIInChI=1S/C10H8BrF4NO3/c1-18-8(17)3-6-7(12)2-5(4-11)16-9(6)19-10(13,14)15/h2H,3-4H2,1H3
InChIKeyPUJZVIBJFUUYLZ-UHFFFAOYSA-N
MW346.07 g/mol
LogP2.73
Rot. Bonds4

About methyl 2-[6-(bromomethyl)-4-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate

methyl 2-[6-(bromomethyl)-4-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134659684) has the molecular formula C10H8BrF4NO3 and a molecular weight of 346.07 g/mol. Its IUPAC name is methyl 2-[6-(bromomethyl)-4-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(bromomethyl)-4-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134659684
Molecular FormulaC10H8BrF4NO3
Molecular Weight346.07 g/mol
Exact Mass344.96
IUPAC Namemethyl 2-[6-(bromomethyl)-4-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(F)cc(CBr)nc1OC(F)(F)F
InChIInChI=1S/C10H8BrF4NO3/c1-18-8(17)3-6-7(12)2-5(4-11)16-9(6)19-10(13,14)15/h2H,3-4H2,1H3
InChIKeyPUJZVIBJFUUYLZ-UHFFFAOYSA-N
XLogP2.73
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.07
LogP ≤ 52.73
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

methyl 2-[6-(aminomethyl)-4-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662110
methyl 2-[6-(aminomethyl)-4-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661443
methyl 2-[5-(bromomethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134671507
methyl 6-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 134659274
methyl 2-[2-(difluoromethyl)-5-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134666504
methyl 2-[6-(aminomethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 134671474
methyl 6-(bromomethyl)-3-(difluoromethyl)-2-(trifluoromethoxy)pyridine-4-carboxylate
CID 134676098
methyl 2-[4-(fluoromethyl)-5-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134663047
methyl 2-[4-bromo-6-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134676136
ethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682417
methyl 2-[4-(difluoromethyl)-5-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134658983
[5-(aminomethyl)-4-fluoro-6-(trifluoromethoxy)-2-pyridinyl]methanol
CID 134665127

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(bromomethyl)-4-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[6-(bromomethyl)-4-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134659684) is methyl 2-[6-(bromomethyl)-4-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[6-(bromomethyl)-4-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[6-(bromomethyl)-4-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate is COC(=O)Cc1c(F)cc(CBr)nc1OC(F)(F)F.
What is the InChIKey of methyl 2-[6-(bromomethyl)-4-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is PUJZVIBJFUUYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF4NO3/c1-18-8(17)3-6-7(12)2-5(4-11)16-9(6)19-10(13,14)15/h2H,3-4H2,1H3.
What are the key properties of methyl 2-[6-(bromomethyl)-4-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate?
methyl 2-[6-(bromomethyl)-4-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate has a molecular weight of 346.07 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(bromomethyl)-4-fluoro-2-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134659684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).