methyl(phenyl)azanium;2,2,2-trifluoroacetate

C9H10F3NO2 — CID 2724109

IUPACmethyl(phenyl)azanium;2,2,2-trifluoroacetate
SMILESC[NH2+]c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H9N.C2HF3O2/c1-8-7-5-3-2-4-6-7;3-2(4,5)1(6)7/h2-6,8H,1H3;(H,6,7)
InChIKeyTXXJGCVOHDSYBC-UHFFFAOYSA-N
MW221.18 g/mol
LogP-0.19
Rot. Bonds1

About methyl(phenyl)azanium;2,2,2-trifluoroacetate

methyl(phenyl)azanium;2,2,2-trifluoroacetate (PubChem CID 2724109) has the molecular formula C9H10F3NO2 and a molecular weight of 221.18 g/mol. Its IUPAC name is methyl(phenyl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethyl(phenyl)azanium;2,2,2-trifluoroacetate
PubChem CID2724109
Molecular FormulaC9H10F3NO2
Molecular Weight221.18 g/mol
Exact Mass221.07
IUPAC Namemethyl(phenyl)azanium;2,2,2-trifluoroacetate
SMILESC[NH2+]c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H9N.C2HF3O2/c1-8-7-5-3-2-4-6-7;3-2(4,5)1(6)7/h2-6,8H,1H3;(H,6,7)
InChIKeyTXXJGCVOHDSYBC-UHFFFAOYSA-N
XLogP-0.19
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl(phenyl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of methyl(phenyl)azanium;2,2,2-trifluoroacetate (CID 2724109) is methyl(phenyl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for methyl(phenyl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for methyl(phenyl)azanium;2,2,2-trifluoroacetate is C[NH2+]c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of methyl(phenyl)azanium;2,2,2-trifluoroacetate?
The InChIKey is TXXJGCVOHDSYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C2HF3O2/c1-8-7-5-3-2-4-6-7;3-2(4,5)1(6)7/h2-6,8H,1H3;(H,6,7).
What are the key properties of methyl(phenyl)azanium;2,2,2-trifluoroacetate?
methyl(phenyl)azanium;2,2,2-trifluoroacetate has a molecular weight of 221.18 g/mol, XLogP of -0.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(phenyl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 2724109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).