2-[3-bromo-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile

C8H4BrF3N2O — CID 14836976

IUPAC2-[3-bromo-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile
SMILESN#CCn1cc(C(F)(F)F)cc(Br)c1=O
InChIInChI=1S/C8H4BrF3N2O/c9-6-3-5(8(10,11)12)4-14(2-1-13)7(6)15/h3-4H,2H2
InChIKeySBRJFJNOZIPBCU-UHFFFAOYSA-N
MW281.03 g/mol
LogP2.15
Rot. Bonds1

About 2-[3-bromo-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile

2-[3-bromo-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile (PubChem CID 14836976) has the molecular formula C8H4BrF3N2O and a molecular weight of 281.03 g/mol. Its IUPAC name is 2-[3-bromo-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-bromo-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile
PubChem CID14836976
Molecular FormulaC8H4BrF3N2O
Molecular Weight281.03 g/mol
Exact Mass279.95
IUPAC Name2-[3-bromo-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile
SMILESN#CCn1cc(C(F)(F)F)cc(Br)c1=O
InChIInChI=1S/C8H4BrF3N2O/c9-6-3-5(8(10,11)12)4-14(2-1-13)7(6)15/h3-4H,2H2
InChIKeySBRJFJNOZIPBCU-UHFFFAOYSA-N
XLogP2.15
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.03
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-bromo-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile (CID 14836976) is 2-[3-bromo-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-bromo-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-bromo-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile is N#CCn1cc(C(F)(F)F)cc(Br)c1=O.
What is the InChIKey of 2-[3-bromo-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile?
The InChIKey is SBRJFJNOZIPBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3N2O/c9-6-3-5(8(10,11)12)4-14(2-1-13)7(6)15/h3-4H,2H2.
What are the key properties of 2-[3-bromo-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile?
2-[3-bromo-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile has a molecular weight of 281.03 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetonitrile is sourced from PubChem (CID 14836976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).