N,N-bis(3-aminobutyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide

C15H20F11N3O — CID 57325074

IUPACN,N-bis(3-aminobutyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide
SMILESCC(N)CCN(CCC(C)N)C(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C15H20F11N3O/c1-7(27)3-5-29(6-4-8(2)28)9(30)10(16)11(17,18)13(21,22)15(25,26)14(23,24)12(10,19)20/h7-8H,3-6,27-28H2,1-2H3
InChIKeySHZKDLKXTIZPIG-UHFFFAOYSA-N
MW467.32 g/mol
LogP3.19
Rot. Bonds7

About N,N-bis(3-aminobutyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide

N,N-bis(3-aminobutyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide (PubChem CID 57325074) has the molecular formula C15H20F11N3O and a molecular weight of 467.32 g/mol. Its IUPAC name is N,N-bis(3-aminobutyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN,N-bis(3-aminobutyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide
PubChem CID57325074
Molecular FormulaC15H20F11N3O
Molecular Weight467.32 g/mol
Exact Mass467.14
IUPAC NameN,N-bis(3-aminobutyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide
SMILESCC(N)CCN(CCC(C)N)C(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C15H20F11N3O/c1-7(27)3-5-29(6-4-8(2)28)9(30)10(16)11(17,18)13(21,22)15(25,26)14(23,24)12(10,19)20/h7-8H,3-6,27-28H2,1-2H3
InChIKeySHZKDLKXTIZPIG-UHFFFAOYSA-N
XLogP3.19
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-aminobutyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide?
The IUPAC name of N,N-bis(3-aminobutyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide (CID 57325074) is N,N-bis(3-aminobutyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide.
What is the SMILES notation for N,N-bis(3-aminobutyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide?
The canonical SMILES for N,N-bis(3-aminobutyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide is CC(N)CCN(CCC(C)N)C(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of N,N-bis(3-aminobutyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide?
The InChIKey is SHZKDLKXTIZPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F11N3O/c1-7(27)3-5-29(6-4-8(2)28)9(30)10(16)11(17,18)13(21,22)15(25,26)14(23,24)12(10,19)20/h7-8H,3-6,27-28H2,1-2H3.
What are the key properties of N,N-bis(3-aminobutyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide?
N,N-bis(3-aminobutyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide has a molecular weight of 467.32 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(3-aminobutyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide is sourced from PubChem (CID 57325074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).