3-azaniumylpropyl-(7,7,7-trifluoro-6-oxoheptyl)azanium

C10H21F3N2O+2 — CID 91937855

IUPAC3-azaniumylpropyl-(7,7,7-trifluoro-6-oxoheptyl)azanium
SMILES[NH3+]CCC[NH2+]CCCCCC(=O)C(F)(F)F
InChIInChI=1S/C10H19F3N2O/c11-10(12,13)9(16)5-2-1-3-7-15-8-4-6-14/h15H,1-8,14H2/p+2
InChIKeyLYHQJWHAOKHZFC-UHFFFAOYSA-P
MW242.28 g/mol
LogP-0.13
Rot. Bonds9

About 3-azaniumylpropyl-(7,7,7-trifluoro-6-oxoheptyl)azanium

3-azaniumylpropyl-(7,7,7-trifluoro-6-oxoheptyl)azanium (PubChem CID 91937855) has the molecular formula C10H21F3N2O+2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-azaniumylpropyl-(7,7,7-trifluoro-6-oxoheptyl)azanium.

Molecular Properties

Compound Name3-azaniumylpropyl-(7,7,7-trifluoro-6-oxoheptyl)azanium
PubChem CID91937855
Molecular FormulaC10H21F3N2O+2
Molecular Weight242.28 g/mol
Exact Mass242.16
IUPAC Name3-azaniumylpropyl-(7,7,7-trifluoro-6-oxoheptyl)azanium
SMILES[NH3+]CCC[NH2+]CCCCCC(=O)C(F)(F)F
InChIInChI=1S/C10H19F3N2O/c11-10(12,13)9(16)5-2-1-3-7-15-8-4-6-14/h15H,1-8,14H2/p+2
InChIKeyLYHQJWHAOKHZFC-UHFFFAOYSA-P
XLogP-0.13
TPSA61.32 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-amino-1,1,1-trifluorooctan-2-one
CID 87826249
1,1,1-trifluoropentadec-12-en-2-one
CID 86037042
7-azido-1,1,1-trifluoroheptan-2-one
CID 150586806
5-(dimethylamino)-1,1,1-trifluoropentan-2-one
CID 19005120
2,2,2-trifluoro-N-[3-[(15,15,15-trifluoro-14-oxopentadecyl)amino]propyl]acetamide
CID 58152578
copper;1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 15360935
1,1,1-trifluoro-8-phenylnon-8-en-2-one
CID 14435912
butyl(5-carboxypentyl)azanium
CID 145146425
5,5,5-trifluoro-4-oxopentanoic acid
CID 20543330
calcium;1,1,1,5,5,5-hexafluoropentane-2,4-dione;hydride
CID 173351670
(Z)-1,1,1-trifluorohept-5-en-2-one
CID 145337030
2,2,2-trifluoro-N-[5-[(5,5,5-trifluoro-4-oxopentyl)amino]pentyl]acetamide
CID 123568887

Frequently Asked Questions

What is the IUPAC name of 3-azaniumylpropyl-(7,7,7-trifluoro-6-oxoheptyl)azanium?
The IUPAC name of 3-azaniumylpropyl-(7,7,7-trifluoro-6-oxoheptyl)azanium (CID 91937855) is 3-azaniumylpropyl-(7,7,7-trifluoro-6-oxoheptyl)azanium.
What is the SMILES notation for 3-azaniumylpropyl-(7,7,7-trifluoro-6-oxoheptyl)azanium?
The canonical SMILES for 3-azaniumylpropyl-(7,7,7-trifluoro-6-oxoheptyl)azanium is [NH3+]CCC[NH2+]CCCCCC(=O)C(F)(F)F.
What is the InChIKey of 3-azaniumylpropyl-(7,7,7-trifluoro-6-oxoheptyl)azanium?
The InChIKey is LYHQJWHAOKHZFC-UHFFFAOYSA-P. The full InChI is InChI=1S/C10H19F3N2O/c11-10(12,13)9(16)5-2-1-3-7-15-8-4-6-14/h15H,1-8,14H2/p+2.
What are the key properties of 3-azaniumylpropyl-(7,7,7-trifluoro-6-oxoheptyl)azanium?
3-azaniumylpropyl-(7,7,7-trifluoro-6-oxoheptyl)azanium has a molecular weight of 242.28 g/mol, XLogP of -0.13, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azaniumylpropyl-(7,7,7-trifluoro-6-oxoheptyl)azanium is sourced from PubChem (CID 91937855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).