[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]-methyl-oxoazanium

C9H6F4NO2+ — CID 130287941

IUPAC[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]-methyl-oxoazanium
SMILESC[N+](=O)c1cc(C(=O)C(F)(F)F)ccc1F
InChIInChI=1S/C9H6F4NO2/c1-14(16)7-4-5(2-3-6(7)10)8(15)9(11,12)13/h2-4H,1H3/q+1
InChIKeyUBNQFRJGTDLTAE-UHFFFAOYSA-N
MW236.14 g/mol
LogP2.61
Rot. Bonds2

About [2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]-methyl-oxoazanium

[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]-methyl-oxoazanium (PubChem CID 130287941) has the molecular formula C9H6F4NO2+ and a molecular weight of 236.14 g/mol. Its IUPAC name is [2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]-methyl-oxoazanium.

Molecular Properties

Compound Name[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]-methyl-oxoazanium
PubChem CID130287941
Molecular FormulaC9H6F4NO2+
Molecular Weight236.14 g/mol
Exact Mass236.03
IUPAC Name[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]-methyl-oxoazanium
SMILESC[N+](=O)c1cc(C(=O)C(F)(F)F)ccc1F
InChIInChI=1S/C9H6F4NO2/c1-14(16)7-4-5(2-3-6(7)10)8(15)9(11,12)13/h2-4H,1H3/q+1
InChIKeyUBNQFRJGTDLTAE-UHFFFAOYSA-N
XLogP2.61
TPSA37.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.14
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]-methyl-oxoazanium?
The IUPAC name of [2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]-methyl-oxoazanium (CID 130287941) is [2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]-methyl-oxoazanium.
What is the SMILES notation for [2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]-methyl-oxoazanium?
The canonical SMILES for [2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]-methyl-oxoazanium is C[N+](=O)c1cc(C(=O)C(F)(F)F)ccc1F.
What is the InChIKey of [2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]-methyl-oxoazanium?
The InChIKey is UBNQFRJGTDLTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4NO2/c1-14(16)7-4-5(2-3-6(7)10)8(15)9(11,12)13/h2-4H,1H3/q+1.
What are the key properties of [2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]-methyl-oxoazanium?
[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]-methyl-oxoazanium has a molecular weight of 236.14 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]-methyl-oxoazanium is sourced from PubChem (CID 130287941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).