methyl-[3-[4-[(2,2,2-trifluoroacetyl)amino]butanoylamino]propyl]azanium

C10H19F3N3O2+ — CID 142046457

IUPACmethyl-[3-[4-[(2,2,2-trifluoroacetyl)amino]butanoylamino]propyl]azanium
SMILESC[NH2+]CCCNC(=O)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C10H18F3N3O2/c1-14-5-3-7-15-8(17)4-2-6-16-9(18)10(11,12)13/h14H,2-7H2,1H3,(H,15,17)(H,16,18)/p+1
InChIKeyZOBKYWSVNGZOES-UHFFFAOYSA-O
MW270.27 g/mol
LogP-0.86
Rot. Bonds8

About methyl-[3-[4-[(2,2,2-trifluoroacetyl)amino]butanoylamino]propyl]azanium

methyl-[3-[4-[(2,2,2-trifluoroacetyl)amino]butanoylamino]propyl]azanium (PubChem CID 142046457) has the molecular formula C10H19F3N3O2+ and a molecular weight of 270.27 g/mol. Its IUPAC name is methyl-[3-[4-[(2,2,2-trifluoroacetyl)amino]butanoylamino]propyl]azanium.

Molecular Properties

Compound Namemethyl-[3-[4-[(2,2,2-trifluoroacetyl)amino]butanoylamino]propyl]azanium
PubChem CID142046457
Molecular FormulaC10H19F3N3O2+
Molecular Weight270.27 g/mol
Exact Mass270.14
IUPAC Namemethyl-[3-[4-[(2,2,2-trifluoroacetyl)amino]butanoylamino]propyl]azanium
SMILESC[NH2+]CCCNC(=O)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C10H18F3N3O2/c1-14-5-3-7-15-8(17)4-2-6-16-9(18)10(11,12)13/h14H,2-7H2,1H3,(H,15,17)(H,16,18)/p+1
InChIKeyZOBKYWSVNGZOES-UHFFFAOYSA-O
XLogP-0.86
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[3-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butylamino]propyl]acetamide
CID 388776
2,2,3,3-Tetrafluoro-N-[3-(2,2,3,3-tetrafluoro-propionylamino)-propyl]-propionamide
CID 648167
N,N'-Bis(heptafluorobutyryl)putrescine
CID 614611
n-Butyl-2,2,3,3,4,4,4-heptafluorobutanamide
CID 614617
N-[3-(dimethylamino)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 5094771
N-[4-(butanoylamino)butyl]butanamide
CID 2166864
Butanamide, N-(4-amino-4-oxobutyl)-
CID 3067787
2,2,2-trifluoro-N-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butyl]acetamide
CID 389609
N,N'-bis(Perfluorobutanoyl)1,5-pentanediamine
CID 3089628
N,N'-bis(Perfluorobutanoyl)1,3-propanediamine
CID 3817196
4,9-Dioxo-5,10-diazatetradecane
CID 54807
Butanamide, N,N-dipropyl-4-((1-oxobutyl)amino)-
CID 3067792

Frequently Asked Questions

What is the IUPAC name of methyl-[3-[4-[(2,2,2-trifluoroacetyl)amino]butanoylamino]propyl]azanium?
The IUPAC name of methyl-[3-[4-[(2,2,2-trifluoroacetyl)amino]butanoylamino]propyl]azanium (CID 142046457) is methyl-[3-[4-[(2,2,2-trifluoroacetyl)amino]butanoylamino]propyl]azanium.
What is the SMILES notation for methyl-[3-[4-[(2,2,2-trifluoroacetyl)amino]butanoylamino]propyl]azanium?
The canonical SMILES for methyl-[3-[4-[(2,2,2-trifluoroacetyl)amino]butanoylamino]propyl]azanium is C[NH2+]CCCNC(=O)CCCNC(=O)C(F)(F)F.
What is the InChIKey of methyl-[3-[4-[(2,2,2-trifluoroacetyl)amino]butanoylamino]propyl]azanium?
The InChIKey is ZOBKYWSVNGZOES-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H18F3N3O2/c1-14-5-3-7-15-8(17)4-2-6-16-9(18)10(11,12)13/h14H,2-7H2,1H3,(H,15,17)(H,16,18)/p+1.
What are the key properties of methyl-[3-[4-[(2,2,2-trifluoroacetyl)amino]butanoylamino]propyl]azanium?
methyl-[3-[4-[(2,2,2-trifluoroacetyl)amino]butanoylamino]propyl]azanium has a molecular weight of 270.27 g/mol, XLogP of -0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[3-[4-[(2,2,2-trifluoroacetyl)amino]butanoylamino]propyl]azanium is sourced from PubChem (CID 142046457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).