2-chloro-6-(2-hydroxybutylamino)-4-(trifluoromethyl)pyridine-3-carbonitrile

C11H11ClF3N3O — CID 86653421

IUPAC2-chloro-6-(2-hydroxybutylamino)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCC(O)CNc1cc(C(F)(F)F)c(C#N)c(Cl)n1
InChIInChI=1S/C11H11ClF3N3O/c1-2-6(19)5-17-9-3-8(11(13,14)15)7(4-16)10(12)18-9/h3,6,19H,2,5H2,1H3,(H,17,18)
InChIKeyUSSUKFZYZUYACQ-UHFFFAOYSA-N
MW293.68 g/mol
LogP2.81
Rot. Bonds4

About 2-chloro-6-(2-hydroxybutylamino)-4-(trifluoromethyl)pyridine-3-carbonitrile

2-chloro-6-(2-hydroxybutylamino)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 86653421) has the molecular formula C11H11ClF3N3O and a molecular weight of 293.68 g/mol. Its IUPAC name is 2-chloro-6-(2-hydroxybutylamino)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-6-(2-hydroxybutylamino)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID86653421
Molecular FormulaC11H11ClF3N3O
Molecular Weight293.68 g/mol
Exact Mass293.05
IUPAC Name2-chloro-6-(2-hydroxybutylamino)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCCC(O)CNc1cc(C(F)(F)F)c(C#N)c(Cl)n1
InChIInChI=1S/C11H11ClF3N3O/c1-2-6(19)5-17-9-3-8(11(13,14)15)7(4-16)10(12)18-9/h3,6,19H,2,5H2,1H3,(H,17,18)
InChIKeyUSSUKFZYZUYACQ-UHFFFAOYSA-N
XLogP2.81
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.68
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-hydroxybutylamino)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-6-(2-hydroxybutylamino)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 86653421) is 2-chloro-6-(2-hydroxybutylamino)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-6-(2-hydroxybutylamino)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-6-(2-hydroxybutylamino)-4-(trifluoromethyl)pyridine-3-carbonitrile is CCC(O)CNc1cc(C(F)(F)F)c(C#N)c(Cl)n1.
What is the InChIKey of 2-chloro-6-(2-hydroxybutylamino)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is USSUKFZYZUYACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3O/c1-2-6(19)5-17-9-3-8(11(13,14)15)7(4-16)10(12)18-9/h3,6,19H,2,5H2,1H3,(H,17,18).
What are the key properties of 2-chloro-6-(2-hydroxybutylamino)-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-chloro-6-(2-hydroxybutylamino)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 293.68 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2-hydroxybutylamino)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 86653421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).