3-chloro-6-[3-(2,2,2-trifluoroethoxy)propylamino]pyridine-2-carbonitrile

C11H11ClF3N3O — CID 133351203

IUPAC3-chloro-6-[3-(2,2,2-trifluoroethoxy)propylamino]pyridine-2-carbonitrile
SMILESN#Cc1nc(NCCCOCC(F)(F)F)ccc1Cl
InChIInChI=1S/C11H11ClF3N3O/c12-8-2-3-10(18-9(8)6-16)17-4-1-5-19-7-11(13,14)15/h2-3H,1,4-5,7H2,(H,17,18)
InChIKeyPWMHKGOBXJSELS-UHFFFAOYSA-N
MW293.68 g/mol
LogP2.99
Rot. Bonds6

About 3-chloro-6-[3-(2,2,2-trifluoroethoxy)propylamino]pyridine-2-carbonitrile

3-chloro-6-[3-(2,2,2-trifluoroethoxy)propylamino]pyridine-2-carbonitrile (PubChem CID 133351203) has the molecular formula C11H11ClF3N3O and a molecular weight of 293.68 g/mol. Its IUPAC name is 3-chloro-6-[3-(2,2,2-trifluoroethoxy)propylamino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-6-[3-(2,2,2-trifluoroethoxy)propylamino]pyridine-2-carbonitrile
PubChem CID133351203
Molecular FormulaC11H11ClF3N3O
Molecular Weight293.68 g/mol
Exact Mass293.05
IUPAC Name3-chloro-6-[3-(2,2,2-trifluoroethoxy)propylamino]pyridine-2-carbonitrile
SMILESN#Cc1nc(NCCCOCC(F)(F)F)ccc1Cl
InChIInChI=1S/C11H11ClF3N3O/c12-8-2-3-10(18-9(8)6-16)17-4-1-5-19-7-11(13,14)15/h2-3H,1,4-5,7H2,(H,17,18)
InChIKeyPWMHKGOBXJSELS-UHFFFAOYSA-N
XLogP2.99
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.68
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[3-(2,2,2-trifluoroethoxy)propylamino]pyridine-2-carbonitrile?
The IUPAC name of 3-chloro-6-[3-(2,2,2-trifluoroethoxy)propylamino]pyridine-2-carbonitrile (CID 133351203) is 3-chloro-6-[3-(2,2,2-trifluoroethoxy)propylamino]pyridine-2-carbonitrile.
What is the SMILES notation for 3-chloro-6-[3-(2,2,2-trifluoroethoxy)propylamino]pyridine-2-carbonitrile?
The canonical SMILES for 3-chloro-6-[3-(2,2,2-trifluoroethoxy)propylamino]pyridine-2-carbonitrile is N#Cc1nc(NCCCOCC(F)(F)F)ccc1Cl.
What is the InChIKey of 3-chloro-6-[3-(2,2,2-trifluoroethoxy)propylamino]pyridine-2-carbonitrile?
The InChIKey is PWMHKGOBXJSELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3O/c12-8-2-3-10(18-9(8)6-16)17-4-1-5-19-7-11(13,14)15/h2-3H,1,4-5,7H2,(H,17,18).
What are the key properties of 3-chloro-6-[3-(2,2,2-trifluoroethoxy)propylamino]pyridine-2-carbonitrile?
3-chloro-6-[3-(2,2,2-trifluoroethoxy)propylamino]pyridine-2-carbonitrile has a molecular weight of 293.68 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[3-(2,2,2-trifluoroethoxy)propylamino]pyridine-2-carbonitrile is sourced from PubChem (CID 133351203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).