N-(4-aminobutyl)-3-methylbutanamide;bis(2,2,2-trifluoroacetic acid)

C13H22F6N2O5 — CID 146314853

IUPACN-(4-aminobutyl)-3-methylbutanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CC(=O)NCCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H20N2O.2C2HF3O2/c1-8(2)7-9(12)11-6-4-3-5-10;2*3-2(4,5)1(6)7/h8H,3-7,10H2,1-2H3,(H,11,12);2*(H,6,7)
InChIKeyKUSUTDPGKKPVRJ-UHFFFAOYSA-N
MW400.32 g/mol
LogP2.15
Rot. Bonds6

About N-(4-aminobutyl)-3-methylbutanamide;bis(2,2,2-trifluoroacetic acid)

N-(4-aminobutyl)-3-methylbutanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 146314853) has the molecular formula C13H22F6N2O5 and a molecular weight of 400.32 g/mol. Its IUPAC name is N-(4-aminobutyl)-3-methylbutanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-(4-aminobutyl)-3-methylbutanamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID146314853
Molecular FormulaC13H22F6N2O5
Molecular Weight400.32 g/mol
Exact Mass400.14
IUPAC NameN-(4-aminobutyl)-3-methylbutanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)CC(=O)NCCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C9H20N2O.2C2HF3O2/c1-8(2)7-9(12)11-6-4-3-5-10;2*3-2(4,5)1(6)7/h8H,3-7,10H2,1-2H3,(H,11,12);2*(H,6,7)
InChIKeyKUSUTDPGKKPVRJ-UHFFFAOYSA-N
XLogP2.15
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 N-(4-aminobutyl)-3-methylbutanamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-(4-aminobutyl)-3-methylbutanamide;bis(2,2,2-trifluoroacetic acid) (CID 146314853) is N-(4-aminobutyl)-3-methylbutanamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-(4-aminobutyl)-3-methylbutanamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-(4-aminobutyl)-3-methylbutanamide;bis(2,2,2-trifluoroacetic acid) is CC(C)CC(=O)NCCCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(4-aminobutyl)-3-methylbutanamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KUSUTDPGKKPVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O.2C2HF3O2/c1-8(2)7-9(12)11-6-4-3-5-10;2*3-2(4,5)1(6)7/h8H,3-7,10H2,1-2H3,(H,11,12);2*(H,6,7).
What are the key properties of N-(4-aminobutyl)-3-methylbutanamide;bis(2,2,2-trifluoroacetic acid)?
N-(4-aminobutyl)-3-methylbutanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 400.32 g/mol, XLogP of 2.15, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-3-methylbutanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 146314853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).