2-[4-(bromomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile

C9H6BrF3N2O2 — CID 134678432

IUPAC2-[4-(bromomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
SMILESN#CCc1[nH]c(=O)cc(CBr)c1OC(F)(F)F
InChIInChI=1S/C9H6BrF3N2O2/c10-4-5-3-7(16)15-6(1-2-14)8(5)17-9(11,12)13/h3H,1,4H2,(H,15,16)
InChIKeyOXZADGUJXSEMJH-UHFFFAOYSA-N
MW311.06 g/mol
LogP2.23
Rot. Bonds3

About 2-[4-(bromomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile

2-[4-(bromomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile (PubChem CID 134678432) has the molecular formula C9H6BrF3N2O2 and a molecular weight of 311.06 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(bromomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
PubChem CID134678432
Molecular FormulaC9H6BrF3N2O2
Molecular Weight311.06 g/mol
Exact Mass309.96
IUPAC Name2-[4-(bromomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
SMILESN#CCc1[nH]c(=O)cc(CBr)c1OC(F)(F)F
InChIInChI=1S/C9H6BrF3N2O2/c10-4-5-3-7(16)15-6(1-2-14)8(5)17-9(11,12)13/h3H,1,4H2,(H,15,16)
InChIKeyOXZADGUJXSEMJH-UHFFFAOYSA-N
XLogP2.23
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.06
LogP ≤ 52.23
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-[3-(difluoromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
CID 134660016
4-(bromomethyl)-5-methyl-6-(trifluoromethoxy)-1H-pyridin-2-one
CID 130111919
2-[4-(bromomethyl)-6-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134661523
4-(bromomethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one
CID 134666701
2-[2-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-4-yl]acetic acid
CID 118821173
2-[4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 118852362
2-[4-(chloromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetic acid
CID 134664501
2-[5-(aminomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile
CID 134666956
4-(fluoromethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridine-2-carbaldehyde
CID 118811740
6-oxo-3-(trifluoromethoxy)-4-(trifluoromethyl)-1H-pyridine-2-carbonitrile
CID 133087830
2-[2-(bromomethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid
CID 118821305
2-[6-(chloromethyl)-2-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetonitrile
CID 118826793

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[4-(bromomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile (CID 134678432) is 2-[4-(bromomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(bromomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(bromomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile is N#CCc1[nH]c(=O)cc(CBr)c1OC(F)(F)F.
What is the InChIKey of 2-[4-(bromomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile?
The InChIKey is OXZADGUJXSEMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3N2O2/c10-4-5-3-7(16)15-6(1-2-14)8(5)17-9(11,12)13/h3H,1,4H2,(H,15,16).
What are the key properties of 2-[4-(bromomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile?
2-[4-(bromomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile has a molecular weight of 311.06 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-6-oxo-3-(trifluoromethoxy)-1H-pyridin-2-yl]acetonitrile is sourced from PubChem (CID 134678432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).