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

C11H8BrF6NO3 — CID 134682906

IUPACmethyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1ncc(CBr)c(C(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C11H8BrF6NO3/c1-21-7(20)2-6-9(22-11(16,17)18)8(10(13,14)15)5(3-12)4-19-6/h4H,2-3H2,1H3
InChIKeyCAUUEKCEUAESFX-UHFFFAOYSA-N
MW396.08 g/mol
LogP3.61
Rot. Bonds4

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

methyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate (PubChem CID 134682906) has the molecular formula C11H8BrF6NO3 and a molecular weight of 396.08 g/mol. Its IUPAC name is methyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate
PubChem CID134682906
Molecular FormulaC11H8BrF6NO3
Molecular Weight396.08 g/mol
Exact Mass394.96
IUPAC Namemethyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCOC(=O)Cc1ncc(CBr)c(C(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C11H8BrF6NO3/c1-21-7(20)2-6-9(22-11(16,17)18)8(10(13,14)15)5(3-12)4-19-6/h4H,2-3H2,1H3
InChIKeyCAUUEKCEUAESFX-UHFFFAOYSA-N
XLogP3.61
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.08
LogP ≤ 53.61
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

[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]methanol
CID 134671563
methyl 5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 134663702
methyl 2-[6-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133087735
methyl 2-[4-amino-5-(aminomethyl)-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133086377
methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682144
methyl 2-[4-(bromomethyl)-6-fluoro-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134665316
methyl 2-[3-methoxy-5-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134677978
methyl 2-[6-(fluoromethyl)-4-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677069
5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)pyridine-2-carbaldehyde
CID 134667822
methyl 2-[6-(aminomethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134679834
methyl 2-[3-iodo-5-methyl-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679712
methyl 2-[4-(chloromethyl)-5-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134680024

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate (CID 134682906) is methyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate is COC(=O)Cc1ncc(CBr)c(C(F)(F)F)c1OC(F)(F)F.
What is the InChIKey of methyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate?
The InChIKey is CAUUEKCEUAESFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF6NO3/c1-21-7(20)2-6-9(22-11(16,17)18)8(10(13,14)15)5(3-12)4-19-6/h4H,2-3H2,1H3.
What are the key properties of methyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate?
methyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate has a molecular weight of 396.08 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(bromomethyl)-3-(trifluoromethoxy)-4-(trifluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 134682906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).