2-[4-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile

C9H8BrF2N3 — CID 130107143

IUPAC2-[4-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(C(F)F)ncc(CBr)c1N
InChIInChI=1S/C9H8BrF2N3/c10-3-5-4-15-8(9(11)12)6(1-2-13)7(5)14/h4,9H,1,3H2,(H2,14,15)
InChIKeyCKABXLBTKQXPLU-UHFFFAOYSA-N
MW276.08 g/mol
LogP2.56
Rot. Bonds3

About 2-[4-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile

2-[4-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile (PubChem CID 130107143) has the molecular formula C9H8BrF2N3 and a molecular weight of 276.08 g/mol. Its IUPAC name is 2-[4-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile
PubChem CID130107143
Molecular FormulaC9H8BrF2N3
Molecular Weight276.08 g/mol
Exact Mass274.99
IUPAC Name2-[4-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(C(F)F)ncc(CBr)c1N
InChIInChI=1S/C9H8BrF2N3/c10-3-5-4-15-8(9(11)12)6(1-2-13)7(5)14/h4,9H,1,3H2,(H2,14,15)
InChIKeyCKABXLBTKQXPLU-UHFFFAOYSA-N
XLogP2.56
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 52.56
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-(bromomethyl)-6-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile
CID 130081776
2-[3-amino-5-chloro-2-(difluoromethyl)-4-pyridinyl]acetonitrile
CID 130102804
2-[5-(aminomethyl)-2-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile
CID 130081612
2-[4-bromo-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130070567
2-[4,5-dibromo-6-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130099030
2-[5-amino-6-(difluoromethyl)-4-iodo-3-pyridinyl]acetonitrile
CID 130105418
4-amino-5-(cyanomethyl)-2-(difluoromethyl)pyridine-3-carbonitrile
CID 130103555
5-(bromomethyl)-4-(cyanomethyl)-3-(difluoromethyl)pyridine-2-carbonitrile
CID 130078881
2-[3-bromo-2-(difluoromethyl)-5-methyl-4-pyridinyl]acetonitrile
CID 130069309
2-[5-bromo-2-(difluoromethyl)-4-iodo-3-pyridinyl]acetonitrile
CID 130068353
5-(bromomethyl)-2-(difluoromethyl)-3-(hydroxymethyl)pyridine-4-carbonitrile
CID 130078912
3-(bromomethyl)-2-(difluoromethyl)-5-fluoropyridine-4-carbonitrile
CID 130076091

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile (CID 130107143) is 2-[4-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile is N#CCc1c(C(F)F)ncc(CBr)c1N.
What is the InChIKey of 2-[4-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile?
The InChIKey is CKABXLBTKQXPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF2N3/c10-3-5-4-15-8(9(11)12)6(1-2-13)7(5)14/h4,9H,1,3H2,(H2,14,15).
What are the key properties of 2-[4-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile?
2-[4-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile has a molecular weight of 276.08 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5-(bromomethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 130107143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).