methyl 2-[4-(bromomethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetate

C10H8BrF4NO3 — CID 134665316

IUPACmethyl 2-[4-(bromomethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc(F)c(OC(F)(F)F)c1CBr
InChIInChI=1S/C10H8BrF4NO3/c1-18-7(17)2-5-4-16-9(12)8(6(5)3-11)19-10(13,14)15/h4H,2-3H2,1H3
InChIKeyLOBCHMFDHAQJCT-UHFFFAOYSA-N
MW346.07 g/mol
LogP2.73
Rot. Bonds4

About methyl 2-[4-(bromomethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetate

methyl 2-[4-(bromomethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134665316) has the molecular formula C10H8BrF4NO3 and a molecular weight of 346.07 g/mol. Its IUPAC name is methyl 2-[4-(bromomethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(bromomethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134665316
Molecular FormulaC10H8BrF4NO3
Molecular Weight346.07 g/mol
Exact Mass344.96
IUPAC Namemethyl 2-[4-(bromomethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc(F)c(OC(F)(F)F)c1CBr
InChIInChI=1S/C10H8BrF4NO3/c1-18-7(17)2-5-4-16-9(12)8(6(5)3-11)19-10(13,14)15/h4H,2-3H2,1H3
InChIKeyLOBCHMFDHAQJCT-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682144
methyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 134682906
methyl 2-[6-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133087735
methyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134669365
methyl 2-[5-bromo-4-(bromomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134685348
methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate
CID 133103983
methyl 2-[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668820
methyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677069
2-[6-(bromomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 134682332
methyl 2-[4-iodo-6-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134660761
methyl 2-[5-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659206
ethyl 2-[2-fluoro-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 134680197

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(bromomethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[4-(bromomethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134665316) is methyl 2-[4-(bromomethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[4-(bromomethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[4-(bromomethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetate is COC(=O)Cc1cnc(F)c(OC(F)(F)F)c1CBr.
What is the InChIKey of methyl 2-[4-(bromomethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is LOBCHMFDHAQJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF4NO3/c1-18-7(17)2-5-4-16-9(12)8(6(5)3-11)19-10(13,14)15/h4H,2-3H2,1H3.
What are the key properties of methyl 2-[4-(bromomethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetate?
methyl 2-[4-(bromomethyl)-6-fluoro-5-(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-[4-(bromomethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134665316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).