methyl 2-[6-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate

C10H6BrF6NO3 — CID 133087735

IUPACmethyl 2-[6-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc(Br)c(OC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C10H6BrF6NO3/c1-20-5(19)2-4-3-18-8(11)7(21-10(15,16)17)6(4)9(12,13)14/h3H,2H2,1H3
InChIKeyTVBQDNBQLVBLMH-UHFFFAOYSA-N
MW382.05 g/mol
LogP3.48
Rot. Bonds3

About methyl 2-[6-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate

methyl 2-[6-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate (PubChem CID 133087735) has the molecular formula C10H6BrF6NO3 and a molecular weight of 382.05 g/mol. Its IUPAC name is methyl 2-[6-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
PubChem CID133087735
Molecular FormulaC10H6BrF6NO3
Molecular Weight382.05 g/mol
Exact Mass380.94
IUPAC Namemethyl 2-[6-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cnc(Br)c(OC(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C10H6BrF6NO3/c1-20-5(19)2-4-3-18-8(11)7(21-10(15,16)17)6(4)9(12,13)14/h3H,2H2,1H3
InChIKeyTVBQDNBQLVBLMH-UHFFFAOYSA-N
XLogP3.48
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.05
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 134682906
methyl 5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134663702
methyl 2-[5-(chloromethyl)-6-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134673172
methyl 2-[4-(bromomethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134665316
methyl 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 171029600
methyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677069
methyl 2-[4-iodo-6-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134660761
methyl 2-[6-(difluoromethyl)-4-fluoro-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 133103864
methyl 2-[6-(aminomethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134679834
methyl 2-[4-bromo-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097930
methyl 2-[4-amino-5-(aminomethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133086377
methyl 2-[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668820

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[6-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate (CID 133087735) is methyl 2-[6-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[6-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[6-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate is COC(=O)Cc1cnc(Br)c(OC(F)(F)F)c1C(F)(F)F.
What is the InChIKey of methyl 2-[6-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate?
The InChIKey is TVBQDNBQLVBLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF6NO3/c1-20-5(19)2-4-3-18-8(11)7(21-10(15,16)17)6(4)9(12,13)14/h3H,2H2,1H3.
What are the key properties of methyl 2-[6-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate?
methyl 2-[6-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate has a molecular weight of 382.05 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 133087735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).