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

C9H6ClF3N2O2 — CID 118826793

IUPAC2-[6-(chloromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1cc(OC(F)(F)F)c(CCl)[nH]c1=O
InChIInChI=1S/C9H6ClF3N2O2/c10-4-6-7(17-9(11,12)13)3-5(1-2-14)8(16)15-6/h3H,1,4H2,(H,15,16)
InChIKeyJRVNMBRWIFMPCE-UHFFFAOYSA-N
MW266.61 g/mol
LogP2.08
Rot. Bonds3

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

2-[6-(chloromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile (PubChem CID 118826793) has the molecular formula C9H6ClF3N2O2 and a molecular weight of 266.61 g/mol. Its IUPAC name is 2-[6-(chloromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[6-(chloromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile
PubChem CID118826793
Molecular FormulaC9H6ClF3N2O2
Molecular Weight266.61 g/mol
Exact Mass266.01
IUPAC Name2-[6-(chloromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile
SMILESN#CCc1cc(OC(F)(F)F)c(CCl)[nH]c1=O
InChIInChI=1S/C9H6ClF3N2O2/c10-4-6-7(17-9(11,12)13)3-5(1-2-14)8(16)15-6/h3H,1,4H2,(H,15,16)
InChIKeyJRVNMBRWIFMPCE-UHFFFAOYSA-N
XLogP2.08
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.61
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[5-(aminomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
CID 134666956
2-[5-(chloromethyl)-6-oxo-2-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile
CID 134666130
6-(chloromethyl)-5-(trifluoromethoxy)-3-(trifluoromethyl)-1H-pyridin-2-one
CID 134666875
methyl 2-[5-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetate
CID 134663085
2-[3-(difluoromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
CID 134660016
2-[3-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133094311
2-[3-(chloromethyl)-6-methyl-2-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 133094313
2-[5-(chloromethyl)-6-methyl-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133094633
2-[3-(chloromethyl)-6-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 134668042
2-[6-(chloromethyl)-2-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid
CID 134667110
2-[4-(bromomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
CID 134678432
2-(chloromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
CID 118809858

Frequently Asked Questions

What is the IUPAC name of 2-[6-(chloromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile?
The IUPAC name of 2-[6-(chloromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile (CID 118826793) is 2-[6-(chloromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile.
What is the SMILES notation for 2-[6-(chloromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile?
The canonical SMILES for 2-[6-(chloromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile is N#CCc1cc(OC(F)(F)F)c(CCl)[nH]c1=O.
What is the InChIKey of 2-[6-(chloromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile?
The InChIKey is JRVNMBRWIFMPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3N2O2/c10-4-6-7(17-9(11,12)13)3-5(1-2-14)8(16)15-6/h3H,1,4H2,(H,15,16).
What are the key properties of 2-[6-(chloromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile?
2-[6-(chloromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile has a molecular weight of 266.61 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(chloromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile is sourced from PubChem (CID 118826793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).