3-[(2-bromo-3,3,3-trifluoropropyl)-(pyridin-3-ylmethyl)amino]propanenitrile

C12H13BrF3N3 — CID 64758935

IUPAC3-[(2-bromo-3,3,3-trifluoropropyl)-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1cccnc1)CC(Br)C(F)(F)F
InChIInChI=1S/C12H13BrF3N3/c13-11(12(14,15)16)9-19(6-2-4-17)8-10-3-1-5-18-7-10/h1,3,5,7,11H,2,6,8-9H2
InChIKeyYBSKMQMWLIERIJ-UHFFFAOYSA-N
MW336.16 g/mol
LogP3.12
Rot. Bonds6

About 3-[(2-bromo-3,3,3-trifluoropropyl)-(pyridin-3-ylmethyl)amino]propanenitrile

3-[(2-bromo-3,3,3-trifluoropropyl)-(pyridin-3-ylmethyl)amino]propanenitrile (PubChem CID 64758935) has the molecular formula C12H13BrF3N3 and a molecular weight of 336.16 g/mol. Its IUPAC name is 3-[(2-bromo-3,3,3-trifluoropropyl)-(pyridin-3-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(2-bromo-3,3,3-trifluoropropyl)-(pyridin-3-ylmethyl)amino]propanenitrile
PubChem CID64758935
Molecular FormulaC12H13BrF3N3
Molecular Weight336.16 g/mol
Exact Mass335.02
IUPAC Name3-[(2-bromo-3,3,3-trifluoropropyl)-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1cccnc1)CC(Br)C(F)(F)F
InChIInChI=1S/C12H13BrF3N3/c13-11(12(14,15)16)9-19(6-2-4-17)8-10-3-1-5-18-7-10/h1,3,5,7,11H,2,6,8-9H2
InChIKeyYBSKMQMWLIERIJ-UHFFFAOYSA-N
XLogP3.12
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 64995711
3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 65013487
3-[3-phenylpropyl(pyridin-3-ylmethyl)amino]propanenitrile
CID 74229300
4-[[2-cyanoethyl(pyridin-3-ylmethyl)amino]methyl]pyridine-2-carbonitrile
CID 63885763
3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 43168952
3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 43443738
3-[2-(cyclopropylamino)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 61386099
3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2,2-dimethylpropanehydrazide
CID 79626812
1-(2-cyanoethyl)-1-(pyridin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 115667786
4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-2-ethylbut-2-enoic acid
CID 77102304
3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 80610163
3-[3-amino-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 43132705

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-3,3,3-trifluoropropyl)-(pyridin-3-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[(2-bromo-3,3,3-trifluoropropyl)-(pyridin-3-ylmethyl)amino]propanenitrile (CID 64758935) is 3-[(2-bromo-3,3,3-trifluoropropyl)-(pyridin-3-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(2-bromo-3,3,3-trifluoropropyl)-(pyridin-3-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[(2-bromo-3,3,3-trifluoropropyl)-(pyridin-3-ylmethyl)amino]propanenitrile is N#CCCN(Cc1cccnc1)CC(Br)C(F)(F)F.
What is the InChIKey of 3-[(2-bromo-3,3,3-trifluoropropyl)-(pyridin-3-ylmethyl)amino]propanenitrile?
The InChIKey is YBSKMQMWLIERIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3N3/c13-11(12(14,15)16)9-19(6-2-4-17)8-10-3-1-5-18-7-10/h1,3,5,7,11H,2,6,8-9H2.
What are the key properties of 3-[(2-bromo-3,3,3-trifluoropropyl)-(pyridin-3-ylmethyl)amino]propanenitrile?
3-[(2-bromo-3,3,3-trifluoropropyl)-(pyridin-3-ylmethyl)amino]propanenitrile has a molecular weight of 336.16 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-3,3,3-trifluoropropyl)-(pyridin-3-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 64758935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).