2-(4-hydroxy-4-methylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile

C14H16F3N3O — CID 107404487

IUPAC2-(4-hydroxy-4-methylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC1(O)CCCN(c2nc(C(F)(F)F)ccc2C#N)CC1
InChIInChI=1S/C14H16F3N3O/c1-13(21)5-2-7-20(8-6-13)12-10(9-18)3-4-11(19-12)14(15,16)17/h3-4,21H,2,5-8H2,1H3
InChIKeyJPLDNNPFRXGLAN-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.71
Rot. Bonds1

About 2-(4-hydroxy-4-methylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile

2-(4-hydroxy-4-methylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 107404487) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4-hydroxy-4-methylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID107404487
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name2-(4-hydroxy-4-methylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCC1(O)CCCN(c2nc(C(F)(F)F)ccc2C#N)CC1
InChIInChI=1S/C14H16F3N3O/c1-13(21)5-2-7-20(8-6-13)12-10(9-18)3-4-11(19-12)14(15,16)17/h3-4,21H,2,5-8H2,1H3
InChIKeyJPLDNNPFRXGLAN-UHFFFAOYSA-N
XLogP2.71
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 107404487) is 2-(4-hydroxy-4-methylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(4-hydroxy-4-methylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(4-hydroxy-4-methylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile is CC1(O)CCCN(c2nc(C(F)(F)F)ccc2C#N)CC1.
What is the InChIKey of 2-(4-hydroxy-4-methylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is JPLDNNPFRXGLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-13(21)5-2-7-20(8-6-13)12-10(9-18)3-4-11(19-12)14(15,16)17/h3-4,21H,2,5-8H2,1H3.
What are the key properties of 2-(4-hydroxy-4-methylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-(4-hydroxy-4-methylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 299.30 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-methylazepan-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 107404487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).