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

C12H13F5N2O3 — CID 134664307

IUPACethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)F)nc(OC(F)(F)F)c1CN
InChIInChI=1S/C12H13F5N2O3/c1-2-21-9(20)4-6-3-8(10(13)14)19-11(7(6)5-18)22-12(15,16)17/h3,10H,2,4-5,18H2,1H3
InChIKeyQYZQOKGHCUWTOV-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.48
Rot. Bonds6

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

ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate (PubChem CID 134664307) has the molecular formula C12H13F5N2O3 and a molecular weight of 328.24 g/mol. Its IUPAC name is ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate
PubChem CID134664307
Molecular FormulaC12H13F5N2O3
Molecular Weight328.24 g/mol
Exact Mass328.08
IUPAC Nameethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)F)nc(OC(F)(F)F)c1CN
InChIInChI=1S/C12H13F5N2O3/c1-2-21-9(20)4-6-3-8(10(13)14)19-11(7(6)5-18)22-12(15,16)17/h3,10H,2,4-5,18H2,1H3
InChIKeyQYZQOKGHCUWTOV-UHFFFAOYSA-N
XLogP2.48
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate with MolForge

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Related Compounds

ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-methoxy-4-pyridinyl]acetate
CID 133085366
ethyl 2-[4-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134682292
ethyl 2-[6-(difluoromethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677365
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethyl)-3-pyridinyl]acetate
CID 133084760
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668311
ethyl 2-[2-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134671836
ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659310
ethyl 2-[6-(difluoromethyl)-4-iodo-2-methoxy-3-pyridinyl]acetate
CID 133101552
ethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659001
ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134668999
ethyl 2-[5-amino-2-(aminomethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 133086160
ethyl 2-[2-chloro-6-(difluoromethyl)-3-methoxy-4-pyridinyl]acetate
CID 134674935

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate (CID 134664307) is ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate is CCOC(=O)Cc1cc(C(F)F)nc(OC(F)(F)F)c1CN.
What is the InChIKey of ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate?
The InChIKey is QYZQOKGHCUWTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N2O3/c1-2-21-9(20)4-6-3-8(10(13)14)19-11(7(6)5-18)22-12(15,16)17/h3,10H,2,4-5,18H2,1H3.
What are the key properties of ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate?
ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate has a molecular weight of 328.24 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate is sourced from PubChem (CID 134664307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).