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

C8H6F5NO2 — CID 143837038

IUPACdifluoro(phenyl)azanium;2,2,2-trifluoroacetate
SMILESF[NH+](F)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H5F2N.C2HF3O2/c7-9(8)6-4-2-1-3-5-6;3-2(4,5)1(6)7/h1-5H;(H,6,7)
InChIKeyCCLATJAHJMYUMS-UHFFFAOYSA-N
MW243.13 g/mol
LogP0.27
Rot. Bonds1

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

difluoro(phenyl)azanium;2,2,2-trifluoroacetate (PubChem CID 143837038) has the molecular formula C8H6F5NO2 and a molecular weight of 243.13 g/mol. Its IUPAC name is difluoro(phenyl)azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namedifluoro(phenyl)azanium;2,2,2-trifluoroacetate
PubChem CID143837038
Molecular FormulaC8H6F5NO2
Molecular Weight243.13 g/mol
Exact Mass243.03
IUPAC Namedifluoro(phenyl)azanium;2,2,2-trifluoroacetate
SMILESF[NH+](F)c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H5F2N.C2HF3O2/c7-9(8)6-4-2-1-3-5-6;3-2(4,5)1(6)7/h1-5H;(H,6,7)
InChIKeyCCLATJAHJMYUMS-UHFFFAOYSA-N
XLogP0.27
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of difluoro(phenyl)azanium;2,2,2-trifluoroacetate?
The IUPAC name of difluoro(phenyl)azanium;2,2,2-trifluoroacetate (CID 143837038) is difluoro(phenyl)azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for difluoro(phenyl)azanium;2,2,2-trifluoroacetate?
The canonical SMILES for difluoro(phenyl)azanium;2,2,2-trifluoroacetate is F[NH+](F)c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of difluoro(phenyl)azanium;2,2,2-trifluoroacetate?
The InChIKey is CCLATJAHJMYUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2N.C2HF3O2/c7-9(8)6-4-2-1-3-5-6;3-2(4,5)1(6)7/h1-5H;(H,6,7).
What are the key properties of difluoro(phenyl)azanium;2,2,2-trifluoroacetate?
difluoro(phenyl)azanium;2,2,2-trifluoroacetate has a molecular weight of 243.13 g/mol, XLogP of 0.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for difluoro(phenyl)azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 143837038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).