7-(3-aminopropylamino)-1,1,1-trifluoroheptan-2-one;dihydrochloride

C10H21Cl2F3N2O — CID 71726573

IUPAC7-(3-aminopropylamino)-1,1,1-trifluoroheptan-2-one;dihydrochloride
SMILESCl.Cl.NCCCNCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C10H19F3N2O.2ClH/c11-10(12,13)9(16)5-2-1-3-7-15-8-4-6-14;;/h15H,1-8,14H2;2*1H
InChIKeyAHHIGAHJCDCXSF-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.46
Rot. Bonds9

About 7-(3-aminopropylamino)-1,1,1-trifluoroheptan-2-one;dihydrochloride

7-(3-aminopropylamino)-1,1,1-trifluoroheptan-2-one;dihydrochloride (PubChem CID 71726573) has the molecular formula C10H21Cl2F3N2O and a molecular weight of 313.19 g/mol. Its IUPAC name is 7-(3-aminopropylamino)-1,1,1-trifluoroheptan-2-one;dihydrochloride.

Molecular Properties

Compound Name7-(3-aminopropylamino)-1,1,1-trifluoroheptan-2-one;dihydrochloride
PubChem CID71726573
Molecular FormulaC10H21Cl2F3N2O
Molecular Weight313.19 g/mol
Exact Mass312.10
IUPAC Name7-(3-aminopropylamino)-1,1,1-trifluoroheptan-2-one;dihydrochloride
SMILESCl.Cl.NCCCNCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C10H19F3N2O.2ClH/c11-10(12,13)9(16)5-2-1-3-7-15-8-4-6-14;;/h15H,1-8,14H2;2*1H
InChIKeyAHHIGAHJCDCXSF-UHFFFAOYSA-N
XLogP2.46
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.46
H-Bond Donors ≤ 52
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 7-(3-aminopropylamino)-1,1,1-trifluoroheptan-2-one;dihydrochloride?
The IUPAC name of 7-(3-aminopropylamino)-1,1,1-trifluoroheptan-2-one;dihydrochloride (CID 71726573) is 7-(3-aminopropylamino)-1,1,1-trifluoroheptan-2-one;dihydrochloride.
What is the SMILES notation for 7-(3-aminopropylamino)-1,1,1-trifluoroheptan-2-one;dihydrochloride?
The canonical SMILES for 7-(3-aminopropylamino)-1,1,1-trifluoroheptan-2-one;dihydrochloride is Cl.Cl.NCCCNCCCCCC(=O)C(F)(F)F.
What is the InChIKey of 7-(3-aminopropylamino)-1,1,1-trifluoroheptan-2-one;dihydrochloride?
The InChIKey is AHHIGAHJCDCXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O.2ClH/c11-10(12,13)9(16)5-2-1-3-7-15-8-4-6-14;;/h15H,1-8,14H2;2*1H.
What are the key properties of 7-(3-aminopropylamino)-1,1,1-trifluoroheptan-2-one;dihydrochloride?
7-(3-aminopropylamino)-1,1,1-trifluoroheptan-2-one;dihydrochloride has a molecular weight of 313.19 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-aminopropylamino)-1,1,1-trifluoroheptan-2-one;dihydrochloride is sourced from PubChem (CID 71726573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).