trimethyl-[3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium

C11H15F3NO2+ — CID 3991

IUPACtrimethyl-[3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium
SMILESC[N+](C)(C)c1cccc(C(O)(O)C(F)(F)F)c1
InChIInChI=1S/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1
InChIKeyKGVDBJQLTHWAJF-UHFFFAOYSA-N
MW250.24 g/mol
LogP1.58
Rot. Bonds2

About trimethyl-[3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium

trimethyl-[3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium (PubChem CID 3991) has the molecular formula C11H15F3NO2+ and a molecular weight of 250.24 g/mol. Its IUPAC name is trimethyl-[3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium
PubChem CID3991
Molecular FormulaC11H15F3NO2+
Molecular Weight250.24 g/mol
Exact Mass250.10
IUPAC Nametrimethyl-[3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium
SMILESC[N+](C)(C)c1cccc(C(O)(O)C(F)(F)F)c1
InChIInChI=1S/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1
InChIKeyKGVDBJQLTHWAJF-UHFFFAOYSA-N
XLogP1.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium?
The IUPAC name of trimethyl-[3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium (CID 3991) is trimethyl-[3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium.
What is the SMILES notation for trimethyl-[3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium?
The canonical SMILES for trimethyl-[3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium is C[N+](C)(C)c1cccc(C(O)(O)C(F)(F)F)c1.
What is the InChIKey of trimethyl-[3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium?
The InChIKey is KGVDBJQLTHWAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1.
What are the key properties of trimethyl-[3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium?
trimethyl-[3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium has a molecular weight of 250.24 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium is sourced from PubChem (CID 3991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).