methyl 2-[3-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate

C10H11F3N2O4 — CID 134666451

IUPACmethyl 2-[3-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
SMILESCOC(=O)Cc1[nH]cc(OC(F)(F)F)c(=O)c1CN
InChIInChI=1S/C10H11F3N2O4/c1-18-8(16)2-6-5(3-14)9(17)7(4-15-6)19-10(11,12)13/h4H,2-3,14H2,1H3,(H,15,17)
InChIKeyBFPVNFXYAVHDAL-UHFFFAOYSA-N
MW280.20 g/mol
LogP0.45
Rot. Bonds4

About methyl 2-[3-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate

methyl 2-[3-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate (PubChem CID 134666451) has the molecular formula C10H11F3N2O4 and a molecular weight of 280.20 g/mol. Its IUPAC name is methyl 2-[3-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
PubChem CID134666451
Molecular FormulaC10H11F3N2O4
Molecular Weight280.20 g/mol
Exact Mass280.07
IUPAC Namemethyl 2-[3-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
SMILESCOC(=O)Cc1[nH]cc(OC(F)(F)F)c(=O)c1CN
InChIInChI=1S/C10H11F3N2O4/c1-18-8(16)2-6-5(3-14)9(17)7(4-15-6)19-10(11,12)13/h4H,2-3,14H2,1H3,(H,15,17)
InChIKeyBFPVNFXYAVHDAL-UHFFFAOYSA-N
XLogP0.45
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(aminomethyl)-5-(trifluoromethoxy)-1H-pyridin-4-one
CID 119023237
methyl 3-(chloromethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylate
CID 134662273
methyl 2-[3-methyl-6-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134678346
methyl 2-[5-iodo-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
CID 134659695
2-[3-(aminomethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid
CID 134681343
methyl 2-[5-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134663085
3-(bromomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridine-2-carboxylic acid
CID 134666722
methyl 2-[5-methyl-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134680985
methyl 2-[3-methyl-6-oxo-4-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134658759
methyl 2-[3-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134665613
methyl 2-[4-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668868
methyl 2-[6-methyl-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
CID 134681147

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate?
The IUPAC name of methyl 2-[3-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate (CID 134666451) is methyl 2-[3-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate.
What is the SMILES notation for methyl 2-[3-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate?
The canonical SMILES for methyl 2-[3-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate is COC(=O)Cc1[nH]cc(OC(F)(F)F)c(=O)c1CN.
What is the InChIKey of methyl 2-[3-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate?
The InChIKey is BFPVNFXYAVHDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4/c1-18-8(16)2-6-5(3-14)9(17)7(4-15-6)19-10(11,12)13/h4H,2-3,14H2,1H3,(H,15,17).
What are the key properties of methyl 2-[3-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate?
methyl 2-[3-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate has a molecular weight of 280.20 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(aminomethyl)-4-oxo-5-(trifluoromethoxy)-1H-pyridin-2-yl]acetate is sourced from PubChem (CID 134666451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).