5,5,5-tris(difluoroamino)pentanenitrile

C5H6F6N4 — CID 23234921

IUPAC5,5,5-tris(difluoroamino)pentanenitrile
SMILESN#CCCCC(N(F)F)(N(F)F)N(F)F
InChIInChI=1S/C5H6F6N4/c6-13(7)5(14(8)9,15(10)11)3-1-2-4-12/h1-3H2
InChIKeyDRBKIRDCQKBPIC-UHFFFAOYSA-N
MW236.12 g/mol
LogP2.55
Rot. Bonds6

About 5,5,5-tris(difluoroamino)pentanenitrile

5,5,5-tris(difluoroamino)pentanenitrile (PubChem CID 23234921) has the molecular formula C5H6F6N4 and a molecular weight of 236.12 g/mol. Its IUPAC name is 5,5,5-tris(difluoroamino)pentanenitrile.

Molecular Properties

Compound Name5,5,5-tris(difluoroamino)pentanenitrile
PubChem CID23234921
Molecular FormulaC5H6F6N4
Molecular Weight236.12 g/mol
Exact Mass236.05
IUPAC Name5,5,5-tris(difluoroamino)pentanenitrile
SMILESN#CCCCC(N(F)F)(N(F)F)N(F)F
InChIInChI=1S/C5H6F6N4/c6-13(7)5(14(8)9,15(10)11)3-1-2-4-12/h1-3H2
InChIKeyDRBKIRDCQKBPIC-UHFFFAOYSA-N
XLogP2.55
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-tris(difluoroamino)pentanenitrile?
The IUPAC name of 5,5,5-tris(difluoroamino)pentanenitrile (CID 23234921) is 5,5,5-tris(difluoroamino)pentanenitrile.
What is the SMILES notation for 5,5,5-tris(difluoroamino)pentanenitrile?
The canonical SMILES for 5,5,5-tris(difluoroamino)pentanenitrile is N#CCCCC(N(F)F)(N(F)F)N(F)F.
What is the InChIKey of 5,5,5-tris(difluoroamino)pentanenitrile?
The InChIKey is DRBKIRDCQKBPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F6N4/c6-13(7)5(14(8)9,15(10)11)3-1-2-4-12/h1-3H2.
What are the key properties of 5,5,5-tris(difluoroamino)pentanenitrile?
5,5,5-tris(difluoroamino)pentanenitrile has a molecular weight of 236.12 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-tris(difluoroamino)pentanenitrile is sourced from PubChem (CID 23234921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).