2-(4,4,4-trifluorobutylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

C13H14F3N3 — CID 79040241

IUPAC2-(4,4,4-trifluorobutylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1NCCCC(F)(F)F)CCC2
InChIInChI=1S/C13H14F3N3/c14-13(15,16)5-2-6-18-12-10(8-17)7-9-3-1-4-11(9)19-12/h7H,1-6H2,(H,18,19)
InChIKeyPXMLOULANZVLFW-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.20
Rot. Bonds4

About 2-(4,4,4-trifluorobutylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile

2-(4,4,4-trifluorobutylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (PubChem CID 79040241) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
PubChem CID79040241
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name2-(4,4,4-trifluorobutylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
SMILESN#Cc1cc2c(nc1NCCCC(F)(F)F)CCC2
InChIInChI=1S/C13H14F3N3/c14-13(15,16)5-2-6-18-12-10(8-17)7-9-3-1-4-11(9)19-12/h7H,1-6H2,(H,18,19)
InChIKeyPXMLOULANZVLFW-UHFFFAOYSA-N
XLogP3.20
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(4,4,4-trifluorobutylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The IUPAC name of 2-(4,4,4-trifluorobutylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile (CID 79040241) is 2-(4,4,4-trifluorobutylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 2-(4,4,4-trifluorobutylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The canonical SMILES for 2-(4,4,4-trifluorobutylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is N#Cc1cc2c(nc1NCCCC(F)(F)F)CCC2.
What is the InChIKey of 2-(4,4,4-trifluorobutylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
The InChIKey is PXMLOULANZVLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c14-13(15,16)5-2-6-18-12-10(8-17)7-9-3-1-4-11(9)19-12/h7H,1-6H2,(H,18,19).
What are the key properties of 2-(4,4,4-trifluorobutylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile?
2-(4,4,4-trifluorobutylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile has a molecular weight of 269.27 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutylamino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 79040241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).