8-amino-1,1,1-trifluoro-8-(pentylamino)octan-2-one

C13H25F3N2O — CID 19419439

IUPAC8-amino-1,1,1-trifluoro-8-(pentylamino)octan-2-one
SMILESCCCCCNC(N)CCCCCC(=O)C(F)(F)F
InChIInChI=1S/C13H25F3N2O/c1-2-3-7-10-18-12(17)9-6-4-5-8-11(19)13(14,15)16/h12,18H,2-10,17H2,1H3
InChIKeyGPFYOOZHPVYGIC-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.13
Rot. Bonds11

About 8-amino-1,1,1-trifluoro-8-(pentylamino)octan-2-one

8-amino-1,1,1-trifluoro-8-(pentylamino)octan-2-one (PubChem CID 19419439) has the molecular formula C13H25F3N2O and a molecular weight of 282.35 g/mol. Its IUPAC name is 8-amino-1,1,1-trifluoro-8-(pentylamino)octan-2-one.

Molecular Properties

Compound Name8-amino-1,1,1-trifluoro-8-(pentylamino)octan-2-one
PubChem CID19419439
Molecular FormulaC13H25F3N2O
Molecular Weight282.35 g/mol
Exact Mass282.19
IUPAC Name8-amino-1,1,1-trifluoro-8-(pentylamino)octan-2-one
SMILESCCCCCNC(N)CCCCCC(=O)C(F)(F)F
InChIInChI=1S/C13H25F3N2O/c1-2-3-7-10-18-12(17)9-6-4-5-8-11(19)13(14,15)16/h12,18H,2-10,17H2,1H3
InChIKeyGPFYOOZHPVYGIC-UHFFFAOYSA-N
XLogP3.13
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-1,1,1-trifluoro-8-(pentylamino)octan-2-one?
The IUPAC name of 8-amino-1,1,1-trifluoro-8-(pentylamino)octan-2-one (CID 19419439) is 8-amino-1,1,1-trifluoro-8-(pentylamino)octan-2-one.
What is the SMILES notation for 8-amino-1,1,1-trifluoro-8-(pentylamino)octan-2-one?
The canonical SMILES for 8-amino-1,1,1-trifluoro-8-(pentylamino)octan-2-one is CCCCCNC(N)CCCCCC(=O)C(F)(F)F.
What is the InChIKey of 8-amino-1,1,1-trifluoro-8-(pentylamino)octan-2-one?
The InChIKey is GPFYOOZHPVYGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2O/c1-2-3-7-10-18-12(17)9-6-4-5-8-11(19)13(14,15)16/h12,18H,2-10,17H2,1H3.
What are the key properties of 8-amino-1,1,1-trifluoro-8-(pentylamino)octan-2-one?
8-amino-1,1,1-trifluoro-8-(pentylamino)octan-2-one has a molecular weight of 282.35 g/mol, XLogP of 3.13, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1,1,1-trifluoro-8-(pentylamino)octan-2-one is sourced from PubChem (CID 19419439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).