3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbonitrile

C12H14F3N3 — CID 62920948

IUPAC3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbonitrile
SMILESCC(C)N(Cc1cccnc1C#N)CC(F)(F)F
InChIInChI=1S/C12H14F3N3/c1-9(2)18(8-12(13,14)15)7-10-4-3-5-17-11(10)6-16/h3-5,9H,7-8H2,1-2H3
InChIKeyKTQRTYFRIBSRDD-UHFFFAOYSA-N
MW257.26 g/mol
LogP2.73
Rot. Bonds4

About 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbonitrile

3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbonitrile (PubChem CID 62920948) has the molecular formula C12H14F3N3 and a molecular weight of 257.26 g/mol. Its IUPAC name is 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbonitrile
PubChem CID62920948
Molecular FormulaC12H14F3N3
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbonitrile
SMILESCC(C)N(Cc1cccnc1C#N)CC(F)(F)F
InChIInChI=1S/C12H14F3N3/c1-9(2)18(8-12(13,14)15)7-10-4-3-5-17-11(10)6-16/h3-5,9H,7-8H2,1-2H3
InChIKeyKTQRTYFRIBSRDD-UHFFFAOYSA-N
XLogP2.73
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbonitrile (CID 62920948) is 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbonitrile is CC(C)N(Cc1cccnc1C#N)CC(F)(F)F.
What is the InChIKey of 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbonitrile?
The InChIKey is KTQRTYFRIBSRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3/c1-9(2)18(8-12(13,14)15)7-10-4-3-5-17-11(10)6-16/h3-5,9H,7-8H2,1-2H3.
What are the key properties of 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbonitrile?
3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbonitrile has a molecular weight of 257.26 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 62920948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).