N-[4-[acetyl-(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide

C10H12F6N2O3 — CID 91691838

IUPACN-[4-[acetyl-(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)N(CCCCNC(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C10H12F6N2O3/c1-6(19)18(8(21)10(14,15)16)5-3-2-4-17-7(20)9(11,12)13/h2-5H2,1H3,(H,17,20)
InChIKeyVENILQKZFRWLKU-UHFFFAOYSA-N
MW322.21 g/mol
LogP1.38
Rot. Bonds5

About N-[4-[acetyl-(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide

N-[4-[acetyl-(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide (PubChem CID 91691838) has the molecular formula C10H12F6N2O3 and a molecular weight of 322.21 g/mol. Its IUPAC name is N-[4-[acetyl-(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[acetyl-(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide
PubChem CID91691838
Molecular FormulaC10H12F6N2O3
Molecular Weight322.21 g/mol
Exact Mass322.08
IUPAC NameN-[4-[acetyl-(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)N(CCCCNC(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C10H12F6N2O3/c1-6(19)18(8(21)10(14,15)16)5-3-2-4-17-7(20)9(11,12)13/h2-5H2,1H3,(H,17,20)
InChIKeyVENILQKZFRWLKU-UHFFFAOYSA-N
XLogP1.38
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-Trifluoro-N-[4-(2,2,2-trifluoro-acetylamino)-butyl]-acetamide
CID 581000
2,2,2-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-Butyltrifluoroacetamide
CID 283366
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
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
Acetamide, N,N'-1,6-hexanediylbis[2,2,2-trifluoro-
CID 5052022
N,N'-(Iminodi-3,1-propanediyl)bis[2,2,2-trifluoroacetamide]
CID 11676468

Frequently Asked Questions

What is the IUPAC name of N-[4-[acetyl-(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[acetyl-(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide (CID 91691838) is N-[4-[acetyl-(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[acetyl-(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[acetyl-(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide is CC(=O)N(CCCCNC(=O)C(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of N-[4-[acetyl-(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide?
The InChIKey is VENILQKZFRWLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6N2O3/c1-6(19)18(8(21)10(14,15)16)5-3-2-4-17-7(20)9(11,12)13/h2-5H2,1H3,(H,17,20).
What are the key properties of N-[4-[acetyl-(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide?
N-[4-[acetyl-(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide has a molecular weight of 322.21 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[acetyl-(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91691838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).