dimethyl(methylidene)azanium;2,2,2-trifluoroacetate

C5H8F3NO2 — CID 11298207

IUPACdimethyl(methylidene)azanium;2,2,2-trifluoroacetate
SMILESC=[N+](C)C.O=C([O-])C(F)(F)F
InChIInChI=1S/C3H8N.C2HF3O2/c1-4(2)3;3-2(4,5)1(6)7/h1H2,2-3H3;(H,6,7)/q+1;/p-1
InChIKeyYPMYDJDJOCCNSE-UHFFFAOYSA-M
MW171.12 g/mol
LogP-0.74
Rot. Bonds

About dimethyl(methylidene)azanium;2,2,2-trifluoroacetate

dimethyl(methylidene)azanium;2,2,2-trifluoroacetate (PubChem CID 11298207) has the molecular formula C5H8F3NO2 and a molecular weight of 171.12 g/mol. Its IUPAC name is dimethyl(methylidene)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namedimethyl(methylidene)azanium;2,2,2-trifluoroacetate
PubChem CID11298207
Molecular FormulaC5H8F3NO2
Molecular Weight171.12 g/mol
Exact Mass171.05
IUPAC Namedimethyl(methylidene)azanium;2,2,2-trifluoroacetate
SMILESC=[N+](C)C.O=C([O-])C(F)(F)F
InChIInChI=1S/C3H8N.C2HF3O2/c1-4(2)3;3-2(4,5)1(6)7/h1H2,2-3H3;(H,6,7)/q+1;/p-1
InChIKeyYPMYDJDJOCCNSE-UHFFFAOYSA-M
XLogP-0.74
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoroacetate acetate
CID 19379527
samarium;bis(2,2,2-trifluoroacetate)
CID 22462012
magnesium bis(2,2,2-trifluoroacetate)
CID 11139550
zinc 2,2,2-trifluoroacetate
CID 22604677
sodium 2,2,2-trifluoroacetate
CID 517019
iodanium;silver;bis(2,2,2-trifluoroacetate)
CID 158821992
sodium;2,2,2-trifluoroacetate;hydrate
CID 141088528
copper(1+);2,2,2-trifluoroacetate;tetrahydrate
CID 175128505
oxygen(2-);titanium(4+);2,2,2-trifluoroacetate
CID 157418814
lithium;acetic acid;2,2,2-trifluoroacetate
CID 89314712
copper;barium(2+);gadolinium(3+);heptakis(2,2,2-trifluoroacetate)
CID 174678543
lithium;boric acid;2,2,2-trifluoroacetate
CID 159468247

Frequently Asked Questions

What is the IUPAC name of dimethyl(methylidene)azanium;2,2,2-trifluoroacetate?
The IUPAC name of dimethyl(methylidene)azanium;2,2,2-trifluoroacetate (CID 11298207) is dimethyl(methylidene)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for dimethyl(methylidene)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for dimethyl(methylidene)azanium;2,2,2-trifluoroacetate is C=[N+](C)C.O=C([O-])C(F)(F)F.
What is the InChIKey of dimethyl(methylidene)azanium;2,2,2-trifluoroacetate?
The InChIKey is YPMYDJDJOCCNSE-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H8N.C2HF3O2/c1-4(2)3;3-2(4,5)1(6)7/h1H2,2-3H3;(H,6,7)/q+1;/p-1.
What are the key properties of dimethyl(methylidene)azanium;2,2,2-trifluoroacetate?
dimethyl(methylidene)azanium;2,2,2-trifluoroacetate has a molecular weight of 171.12 g/mol, XLogP of -0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(methylidene)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 11298207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).