2-[5-(aminomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile

C9H8F3N3O2 — CID 134666956

IUPAC2-[5-(aminomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
SMILESN#CCc1[nH]c(=O)c(CN)cc1OC(F)(F)F
InChIInChI=1S/C9H8F3N3O2/c10-9(11,12)17-7-3-5(4-14)8(16)15-6(7)1-2-13/h3H,1,4,14H2,(H,15,16)
InChIKeyOYNQMVWFMPCVDZ-UHFFFAOYSA-N
MW247.18 g/mol
LogP0.80
Rot. Bonds3

About 2-[5-(aminomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile

2-[5-(aminomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile (PubChem CID 134666956) has the molecular formula C9H8F3N3O2 and a molecular weight of 247.18 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(aminomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
PubChem CID134666956
Molecular FormulaC9H8F3N3O2
Molecular Weight247.18 g/mol
Exact Mass247.06
IUPAC Name2-[5-(aminomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
SMILESN#CCc1[nH]c(=O)c(CN)cc1OC(F)(F)F
InChIInChI=1S/C9H8F3N3O2/c10-9(11,12)17-7-3-5(4-14)8(16)15-6(7)1-2-13/h3H,1,4,14H2,(H,15,16)
InChIKeyOYNQMVWFMPCVDZ-UHFFFAOYSA-N
XLogP0.80
TPSA91.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.18
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(chloromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile
CID 118826793
3-(aminomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-1H-pyridin-2-one
CID 134664492
2-[3-(aminomethyl)-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 134667935
5-(aminomethyl)-6-hydroxy-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 131614035
2-[6-amino-3-(aminomethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 118996718
2-[3-(difluoromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
CID 134660016
6-(aminomethyl)-5-hydroxy-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 131614037
2-[5-(chloromethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile
CID 134666130
2-[2-amino-6-(aminomethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 119014512
2-[4-(bromomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
CID 134678432
methyl 2-[5-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134663085
2-[5-(aminomethyl)-3-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134666110

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[5-(aminomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile (CID 134666956) is 2-[5-(aminomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-(aminomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[5-(aminomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile is N#CCc1[nH]c(=O)c(CN)cc1OC(F)(F)F.
What is the InChIKey of 2-[5-(aminomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile?
The InChIKey is OYNQMVWFMPCVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3O2/c10-9(11,12)17-7-3-5(4-14)8(16)15-6(7)1-2-13/h3H,1,4,14H2,(H,15,16).
What are the key properties of 2-[5-(aminomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile?
2-[5-(aminomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile has a molecular weight of 247.18 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile is sourced from PubChem (CID 134666956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).