dimethyl-phenyl-[[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]methyl]azanium

C15H15F3NOS+ — CID 90698567

IUPACdimethyl-phenyl-[[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]methyl]azanium
SMILESC[N+](C)(Cc1ccc(C(=O)C(F)(F)F)s1)c1ccccc1
InChIInChI=1S/C15H15F3NOS/c1-19(2,11-6-4-3-5-7-11)10-12-8-9-13(21-12)14(20)15(16,17)18/h3-9H,10H2,1-2H3/q+1
InChIKeyODXRWDOHHMRTTM-UHFFFAOYSA-N
MW314.35 g/mol
LogP4.26
Rot. Bonds4

About dimethyl-phenyl-[[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]methyl]azanium

dimethyl-phenyl-[[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]methyl]azanium (PubChem CID 90698567) has the molecular formula C15H15F3NOS+ and a molecular weight of 314.35 g/mol. Its IUPAC name is dimethyl-phenyl-[[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]methyl]azanium.

Molecular Properties

Compound Namedimethyl-phenyl-[[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]methyl]azanium
PubChem CID90698567
Molecular FormulaC15H15F3NOS+
Molecular Weight314.35 g/mol
Exact Mass314.08
IUPAC Namedimethyl-phenyl-[[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]methyl]azanium
SMILESC[N+](C)(Cc1ccc(C(=O)C(F)(F)F)s1)c1ccccc1
InChIInChI=1S/C15H15F3NOS/c1-19(2,11-6-4-3-5-7-11)10-12-8-9-13(21-12)14(20)15(16,17)18/h3-9H,10H2,1-2H3/q+1
InChIKeyODXRWDOHHMRTTM-UHFFFAOYSA-N
XLogP4.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-phenyl-[[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]methyl]azanium?
The IUPAC name of dimethyl-phenyl-[[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]methyl]azanium (CID 90698567) is dimethyl-phenyl-[[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]methyl]azanium.
What is the SMILES notation for dimethyl-phenyl-[[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]methyl]azanium?
The canonical SMILES for dimethyl-phenyl-[[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]methyl]azanium is C[N+](C)(Cc1ccc(C(=O)C(F)(F)F)s1)c1ccccc1.
What is the InChIKey of dimethyl-phenyl-[[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]methyl]azanium?
The InChIKey is ODXRWDOHHMRTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3NOS/c1-19(2,11-6-4-3-5-7-11)10-12-8-9-13(21-12)14(20)15(16,17)18/h3-9H,10H2,1-2H3/q+1.
What are the key properties of dimethyl-phenyl-[[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]methyl]azanium?
dimethyl-phenyl-[[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]methyl]azanium has a molecular weight of 314.35 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-phenyl-[[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]methyl]azanium is sourced from PubChem (CID 90698567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).