trimethyl-[4-[methyl-(2,2,2-trifluoroacetyl)amino]pent-2-ynyl]azanium

C11H18F3N2O+ — CID 14025469

IUPACtrimethyl-[4-[methyl-(2,2,2-trifluoroacetyl)amino]pent-2-ynyl]azanium
SMILESCC(C#CC[N+](C)(C)C)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C11H18F3N2O/c1-9(7-6-8-16(3,4)5)15(2)10(17)11(12,13)14/h9H,8H2,1-5H3/q+1
InChIKeyFAQRCFKGUYNHMB-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.11
Rot. Bonds2

About trimethyl-[4-[methyl-(2,2,2-trifluoroacetyl)amino]pent-2-ynyl]azanium

trimethyl-[4-[methyl-(2,2,2-trifluoroacetyl)amino]pent-2-ynyl]azanium (PubChem CID 14025469) has the molecular formula C11H18F3N2O+ and a molecular weight of 251.27 g/mol. Its IUPAC name is trimethyl-[4-[methyl-(2,2,2-trifluoroacetyl)amino]pent-2-ynyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-[methyl-(2,2,2-trifluoroacetyl)amino]pent-2-ynyl]azanium
PubChem CID14025469
Molecular FormulaC11H18F3N2O+
Molecular Weight251.27 g/mol
Exact Mass251.14
IUPAC Nametrimethyl-[4-[methyl-(2,2,2-trifluoroacetyl)amino]pent-2-ynyl]azanium
SMILESCC(C#CC[N+](C)(C)C)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C11H18F3N2O/c1-9(7-6-8-16(3,4)5)15(2)10(17)11(12,13)14/h9H,8H2,1-5H3/q+1
InChIKeyFAQRCFKGUYNHMB-UHFFFAOYSA-N
XLogP1.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-methyl-N-(5-pyrrolidin-1-ylpent-3-yn-2-yl)acetamide
CID 14025460
N-acetyl-N-[5-(diethylamino)pent-3-yn-2-yl]acetamide
CID 14025466
N-acetyl-N-[5-(dimethylamino)pent-3-yn-2-yl]acetamide
CID 14025467
4-(Diacetylamino)pent-2-ynyl-trimethylazanium
CID 14025473
Acetamide, N-(4-(dimethylamino)-1-methyl-2-butynyl)-N-methyl-, (+-)-
CID 54932
N-[5-(dimethylamino)pent-3-yn-2-yl]-2,2,2-trifluoro-N-methylacetamide
CID 14025461
N-t-butyl(dimethyl)-N-methyl-trifluoroacetamide
CID 87957890
2,2,2-Trifluoro-N,N-bis(1-methylethyl)acetamide
CID 587652
N,N-diethyl-4,4,5,5,6,6,6-heptafluorohex-2-ynamide
CID 11098349
N,N-diethyl-4,4,4-trifluorobut-2-ynamide
CID 85687523
Trifluoroacetamide, N-isopropyl-N-propyl-
CID 539385
3,3,3-trifluoro-N,N-di(propan-2-yl)propanamide
CID 23236969

Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-[methyl-(2,2,2-trifluoroacetyl)amino]pent-2-ynyl]azanium?
The IUPAC name of trimethyl-[4-[methyl-(2,2,2-trifluoroacetyl)amino]pent-2-ynyl]azanium (CID 14025469) is trimethyl-[4-[methyl-(2,2,2-trifluoroacetyl)amino]pent-2-ynyl]azanium.
What is the SMILES notation for trimethyl-[4-[methyl-(2,2,2-trifluoroacetyl)amino]pent-2-ynyl]azanium?
The canonical SMILES for trimethyl-[4-[methyl-(2,2,2-trifluoroacetyl)amino]pent-2-ynyl]azanium is CC(C#CC[N+](C)(C)C)N(C)C(=O)C(F)(F)F.
What is the InChIKey of trimethyl-[4-[methyl-(2,2,2-trifluoroacetyl)amino]pent-2-ynyl]azanium?
The InChIKey is FAQRCFKGUYNHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N2O/c1-9(7-6-8-16(3,4)5)15(2)10(17)11(12,13)14/h9H,8H2,1-5H3/q+1.
What are the key properties of trimethyl-[4-[methyl-(2,2,2-trifluoroacetyl)amino]pent-2-ynyl]azanium?
trimethyl-[4-[methyl-(2,2,2-trifluoroacetyl)amino]pent-2-ynyl]azanium has a molecular weight of 251.27 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-[methyl-(2,2,2-trifluoroacetyl)amino]pent-2-ynyl]azanium is sourced from PubChem (CID 14025469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).