2-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]acetonitrile

C8H4BrF3N2 — CID 119004648

IUPAC2-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
SMILESN#CCc1ccc(C(F)(F)F)c(Br)n1
InChIInChI=1S/C8H4BrF3N2/c9-7-6(8(10,11)12)2-1-5(14-7)3-4-13/h1-2H,3H2
InChIKeyJHKBFTDIGONRPQ-UHFFFAOYSA-N
MW265.03 g/mol
LogP2.93
Rot. Bonds1

About 2-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]acetonitrile

2-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]acetonitrile (PubChem CID 119004648) has the molecular formula C8H4BrF3N2 and a molecular weight of 265.03 g/mol. Its IUPAC name is 2-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
PubChem CID119004648
Molecular FormulaC8H4BrF3N2
Molecular Weight265.03 g/mol
Exact Mass263.95
IUPAC Name2-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
SMILESN#CCc1ccc(C(F)(F)F)c(Br)n1
InChIInChI=1S/C8H4BrF3N2/c9-7-6(8(10,11)12)2-1-5(14-7)3-4-13/h1-2H,3H2
InChIKeyJHKBFTDIGONRPQ-UHFFFAOYSA-N
XLogP2.93
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.03
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]acetonitrile (CID 119004648) is 2-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]acetonitrile is N#CCc1ccc(C(F)(F)F)c(Br)n1.
What is the InChIKey of 2-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]acetonitrile?
The InChIKey is JHKBFTDIGONRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3N2/c9-7-6(8(10,11)12)2-1-5(14-7)3-4-13/h1-2H,3H2.
What are the key properties of 2-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]acetonitrile?
2-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]acetonitrile has a molecular weight of 265.03 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-5-(trifluoromethyl)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 119004648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).