N'-(4,4,4-trifluorobutyl)propanediamide

C7H11F3N2O2 — CID 87831377

IUPACN'-(4,4,4-trifluorobutyl)propanediamide
SMILESNC(=O)CC(=O)NCCCC(F)(F)F
InChIInChI=1S/C7H11F3N2O2/c8-7(9,10)2-1-3-12-6(14)4-5(11)13/h1-4H2,(H2,11,13)(H,12,14)
InChIKeyKUYXBOAWLWGITA-UHFFFAOYSA-N
MW212.17 g/mol
LogP0.32
Rot. Bonds5

About N'-(4,4,4-trifluorobutyl)propanediamide

N'-(4,4,4-trifluorobutyl)propanediamide (PubChem CID 87831377) has the molecular formula C7H11F3N2O2 and a molecular weight of 212.17 g/mol. Its IUPAC name is N'-(4,4,4-trifluorobutyl)propanediamide.

Molecular Properties

Compound NameN'-(4,4,4-trifluorobutyl)propanediamide
PubChem CID87831377
Molecular FormulaC7H11F3N2O2
Molecular Weight212.17 g/mol
Exact Mass212.08
IUPAC NameN'-(4,4,4-trifluorobutyl)propanediamide
SMILESNC(=O)CC(=O)NCCCC(F)(F)F
InChIInChI=1S/C7H11F3N2O2/c8-7(9,10)2-1-3-12-6(14)4-5(11)13/h1-4H2,(H2,11,13)(H,12,14)
InChIKeyKUYXBOAWLWGITA-UHFFFAOYSA-N
XLogP0.32
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2,2-Trifluoro-N-[4-(2,2,2-trifluoro-acetylamino)-butyl]-acetamide
CID 581000
2,2,3,3-Tetrafluoro-N-[3-(2,2,3,3-tetrafluoro-propionylamino)-propyl]-propionamide
CID 648167
N,N'-Bis(heptafluorobutyryl)putrescine
CID 614611
2,2,2-trifluoro-N-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butyl]acetamide
CID 389609
N,N'-bis(Perfluorobutanoyl)1,3-propanediamine
CID 3817196
N-(3-aminopropyl)-2,2,2-trifluoroacetamide hydrochloride
CID 71752754
N,N'-(Iminodi-3,1-propanediyl)bis[2,2,2-trifluoroacetamide]
CID 11676468
2,2,2-trifluoro-N-(3-(methylamino)propyl)acetamide
CID 58587431
N-butyl-2,2-difluoropropanamide
CID 88580779
Spermidine, N,N',N''-tris(pentafluoropropionyl)-
CID 600710
3,3-Difluoro-1,5-diazocan-2-one
CID 132398589
3,3-Difluoro-1,5-diazonan-2-one
CID 138040488

Frequently Asked Questions

What is the IUPAC name of N'-(4,4,4-trifluorobutyl)propanediamide?
The IUPAC name of N'-(4,4,4-trifluorobutyl)propanediamide (CID 87831377) is N'-(4,4,4-trifluorobutyl)propanediamide.
What is the SMILES notation for N'-(4,4,4-trifluorobutyl)propanediamide?
The canonical SMILES for N'-(4,4,4-trifluorobutyl)propanediamide is NC(=O)CC(=O)NCCCC(F)(F)F.
What is the InChIKey of N'-(4,4,4-trifluorobutyl)propanediamide?
The InChIKey is KUYXBOAWLWGITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O2/c8-7(9,10)2-1-3-12-6(14)4-5(11)13/h1-4H2,(H2,11,13)(H,12,14).
What are the key properties of N'-(4,4,4-trifluorobutyl)propanediamide?
N'-(4,4,4-trifluorobutyl)propanediamide has a molecular weight of 212.17 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4,4,4-trifluorobutyl)propanediamide is sourced from PubChem (CID 87831377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).