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

C12H11F9N2O4 — CID 91691560

IUPACN-acetyl-N-[4-[bis(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)N(CCCCN(C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C12H11F9N2O4/c1-6(24)22(7(25)10(13,14)15)4-2-3-5-23(8(26)11(16,17)18)9(27)12(19,20)21/h2-5H2,1H3
InChIKeyJZKXRPRMKKTRCI-UHFFFAOYSA-N
MW418.21 g/mol
LogP2.18
Rot. Bonds5

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

N-acetyl-N-[4-[bis(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide (PubChem CID 91691560) has the molecular formula C12H11F9N2O4 and a molecular weight of 418.21 g/mol. Its IUPAC name is N-acetyl-N-[4-[bis(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-acetyl-N-[4-[bis(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide
PubChem CID91691560
Molecular FormulaC12H11F9N2O4
Molecular Weight418.21 g/mol
Exact Mass418.06
IUPAC NameN-acetyl-N-[4-[bis(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide
SMILESCC(=O)N(CCCCN(C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F
InChIInChI=1S/C12H11F9N2O4/c1-6(24)22(7(25)10(13,14)15)4-2-3-5-23(8(26)11(16,17)18)9(27)12(19,20)21/h2-5H2,1H3
InChIKeyJZKXRPRMKKTRCI-UHFFFAOYSA-N
XLogP2.18
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 52.18
H-Bond Donors ≤ 50
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-acetyl-N-[4-[bis(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-acetyl-N-[4-[bis(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide (CID 91691560) is N-acetyl-N-[4-[bis(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-acetyl-N-[4-[bis(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-acetyl-N-[4-[bis(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide is CC(=O)N(CCCCN(C(=O)C(F)(F)F)C(=O)C(F)(F)F)C(=O)C(F)(F)F.
What is the InChIKey of N-acetyl-N-[4-[bis(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide?
The InChIKey is JZKXRPRMKKTRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F9N2O4/c1-6(24)22(7(25)10(13,14)15)4-2-3-5-23(8(26)11(16,17)18)9(27)12(19,20)21/h2-5H2,1H3.
What are the key properties of N-acetyl-N-[4-[bis(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide?
N-acetyl-N-[4-[bis(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide has a molecular weight of 418.21 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[4-[bis(2,2,2-trifluoroacetyl)amino]butyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91691560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).