ethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate

C12H11BrF5NO3 — CID 134673151

IUPACethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(OC(F)(F)F)cc(CBr)c1C(F)F
InChIInChI=1S/C12H11BrF5NO3/c1-2-21-9(20)4-7-10(11(14)15)6(5-13)3-8(19-7)22-12(16,17)18/h3,11H,2,4-5H2,1H3
InChIKeyNUFAZQRXVRQIBA-UHFFFAOYSA-N
MW392.12 g/mol
LogP3.92
Rot. Bonds6

About ethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate

ethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 134673151) has the molecular formula C12H11BrF5NO3 and a molecular weight of 392.12 g/mol. Its IUPAC name is ethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID134673151
Molecular FormulaC12H11BrF5NO3
Molecular Weight392.12 g/mol
Exact Mass390.98
IUPAC Nameethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(OC(F)(F)F)cc(CBr)c1C(F)F
InChIInChI=1S/C12H11BrF5NO3/c1-2-21-9(20)4-7-10(11(14)15)6(5-13)3-8(19-7)22-12(16,17)18/h3,11H,2,4-5H2,1H3
InChIKeyNUFAZQRXVRQIBA-UHFFFAOYSA-N
XLogP3.92
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.12
LogP ≤ 53.92
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-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679122
ethyl 2-[4-bromo-6-(bromomethyl)-3-(difluoromethyl)-2-pyridinyl]acetate
CID 134673591
4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)pyridin-2-amine
CID 119018569
ethyl 2-[2-(bromomethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659026
ethyl 2-[4-fluoro-3-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659708
[2-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-4-pyridinyl]methanol
CID 134671632
2-[4-(aminomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134672739
ethyl 2-[3-methoxy-4-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681853
ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134663450
methyl 2-[6-amino-4-(bromomethyl)-3-(difluoromethyl)-2-pyridinyl]acetate
CID 134673522
ethyl 2-[2-fluoro-3-(fluoromethyl)-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134665483
ethyl 2-[3-(difluoromethyl)-6-methoxy-4-methyl-2-pyridinyl]acetate
CID 133100324

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate (CID 134673151) is ethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate is CCOC(=O)Cc1nc(OC(F)(F)F)cc(CBr)c1C(F)F.
What is the InChIKey of ethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is NUFAZQRXVRQIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF5NO3/c1-2-21-9(20)4-7-10(11(14)15)6(5-13)3-8(19-7)22-12(16,17)18/h3,11H,2,4-5H2,1H3.
What are the key properties of ethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate?
ethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate has a molecular weight of 392.12 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(bromomethyl)-3-(difluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 134673151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).