2,2,2-trifluoro-N-[3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-ium-1-yl]propyl]acetamide

C12H18F6N3O2+ — CID 59081291

IUPAC2,2,2-trifluoro-N-[3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-ium-1-yl]propyl]acetamide
SMILESO=C(NCCC[NH+]1CCCN(C(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C12H17F6N3O2/c13-11(14,15)9(22)19-3-1-4-20-5-2-6-21(8-7-20)10(23)12(16,17)18/h1-8H2,(H,19,22)/p+1
InChIKeyGTKPFVPTDPWYES-UHFFFAOYSA-O
MW350.28 g/mol
LogP-0.27
Rot. Bonds4

About 2,2,2-trifluoro-N-[3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-ium-1-yl]propyl]acetamide

2,2,2-trifluoro-N-[3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-ium-1-yl]propyl]acetamide (PubChem CID 59081291) has the molecular formula C12H18F6N3O2+ and a molecular weight of 350.28 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-ium-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-ium-1-yl]propyl]acetamide
PubChem CID59081291
Molecular FormulaC12H18F6N3O2+
Molecular Weight350.28 g/mol
Exact Mass350.13
IUPAC Name2,2,2-trifluoro-N-[3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-ium-1-yl]propyl]acetamide
SMILESO=C(NCCC[NH+]1CCCN(C(=O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C12H17F6N3O2/c13-11(14,15)9(22)19-3-1-4-20-5-2-6-21(8-7-20)10(23)12(16,17)18/h1-8H2,(H,19,22)/p+1
InChIKeyGTKPFVPTDPWYES-UHFFFAOYSA-O
XLogP-0.27
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
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-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butyl]acetamide
CID 389609
N1,N3-bis(2-(2,2,2-trifluoroacetamido)ethyl)-propane-1,3-diaminium trifluoroacetate
CID 46899573
1,4,8-Tris(trifluoroacetyl)-1,4,8,11-tetraazacyclotetradecane
CID 11431771
N,N'-(Iminodi-3,1-propanediyl)bis[2,2,2-trifluoroacetamide]
CID 11676468
Spermidine, N,N',N''-tris(trifluoroacetyl)-
CID 15932524
N,N-bis(3-trifluoroacetamidoprop-1-yl)-N-methylamine
CID 54519756
6,6-Difluoro-1,4-diazepan-2-one
CID 177801954
N-(3-(Acetyl(4-((trifluoroacetyl)amino)butyl)amino)propyl)-2,2,2-trifluoroacetamide
CID 389620
N,N'-((Methylazanediyl)bis(propane-3,1-diyl))bis(2,2,3,3,3-pentafluoropropanamide)
CID 91738422
1,4,7-Tris(trifluoroacetyl)-1,4,7,10-tetraazacyclododecane
CID 12084312
1-(8,11-Diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,2-trifluoroethanone
CID 18335506
1-(8,11-Diacetyl-1,4,8,11-tetrazacyclotetradec-1-yl)-2,2,3,3,3-pentafluoropropan-1-one
CID 18335507

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-ium-1-yl]propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-ium-1-yl]propyl]acetamide (CID 59081291) is 2,2,2-trifluoro-N-[3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-ium-1-yl]propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-ium-1-yl]propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-ium-1-yl]propyl]acetamide is O=C(NCCC[NH+]1CCCN(C(=O)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-ium-1-yl]propyl]acetamide?
The InChIKey is GTKPFVPTDPWYES-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17F6N3O2/c13-11(14,15)9(22)19-3-1-4-20-5-2-6-21(8-7-20)10(23)12(16,17)18/h1-8H2,(H,19,22)/p+1.
What are the key properties of 2,2,2-trifluoro-N-[3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-ium-1-yl]propyl]acetamide?
2,2,2-trifluoro-N-[3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-ium-1-yl]propyl]acetamide has a molecular weight of 350.28 g/mol, XLogP of -0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-ium-1-yl]propyl]acetamide is sourced from PubChem (CID 59081291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).