2-(2-ethylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile

C15H18F3N3 — CID 104689822

IUPAC2-(2-ethylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCC1CCCCCN1c1nc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C15H18F3N3/c1-2-12-6-4-3-5-9-21(12)14-11(10-19)7-8-13(20-14)15(16,17)18/h7-8,12H,2-6,9H2,1H3
InChIKeyACCDFTUBUBOEAO-UHFFFAOYSA-N
MW297.32 g/mol
LogP4.13
Rot. Bonds2

About 2-(2-ethylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile

2-(2-ethylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 104689822) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-(2-ethylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-ethylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID104689822
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC Name2-(2-ethylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCC1CCCCCN1c1nc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C15H18F3N3/c1-2-12-6-4-3-5-9-21(12)14-11(10-19)7-8-13(20-14)15(16,17)18/h7-8,12H,2-6,9H2,1H3
InChIKeyACCDFTUBUBOEAO-UHFFFAOYSA-N
XLogP4.13
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-formylpiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79876753
2-(2-acetylpiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79874356
2-[2-(aminomethyl)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79875877
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 102780785
1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-2-carboxamide
CID 78965989
2-(azetidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 126779013
2-(2-ethylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79877395
2-(3-propan-2-ylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 115689794
2-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 129447224
2-(3-aminopyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79876947
2-[(1-ethylpyrrolidin-2-yl)methylamino]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 78965964
2-[4-(cyclopropylamino)piperidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 133381233

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(2-ethylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 104689822) is 2-(2-ethylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-ethylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(2-ethylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile is CCC1CCCCCN1c1nc(C(F)(F)F)ccc1C#N.
What is the InChIKey of 2-(2-ethylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is ACCDFTUBUBOEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3/c1-2-12-6-4-3-5-9-21(12)14-11(10-19)7-8-13(20-14)15(16,17)18/h7-8,12H,2-6,9H2,1H3.
What are the key properties of 2-(2-ethylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-(2-ethylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 297.32 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 104689822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).