2-fluoro-N-phenylaniline;trifluoromethanesulfonic acid

C13H11F4NO3S — CID 171929933

IUPAC2-fluoro-N-phenylaniline;trifluoromethanesulfonic acid
SMILESFc1ccccc1Nc1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H10FN.CHF3O3S/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;2-1(3,4)8(5,6)7/h1-9,14H;(H,5,6,7)
InChIKeyGYMZNKZXMGXAMW-UHFFFAOYSA-N
MW337.29 g/mol
LogP3.96
Rot. Bonds2

About 2-fluoro-N-phenylaniline;trifluoromethanesulfonic acid

2-fluoro-N-phenylaniline;trifluoromethanesulfonic acid (PubChem CID 171929933) has the molecular formula C13H11F4NO3S and a molecular weight of 337.29 g/mol. Its IUPAC name is 2-fluoro-N-phenylaniline;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-fluoro-N-phenylaniline;trifluoromethanesulfonic acid
PubChem CID171929933
Molecular FormulaC13H11F4NO3S
Molecular Weight337.29 g/mol
Exact Mass337.04
IUPAC Name2-fluoro-N-phenylaniline;trifluoromethanesulfonic acid
SMILESFc1ccccc1Nc1ccccc1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H10FN.CHF3O3S/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;2-1(3,4)8(5,6)7/h1-9,14H;(H,5,6,7)
InChIKeyGYMZNKZXMGXAMW-UHFFFAOYSA-N
XLogP3.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-phenylaniline;trifluoromethanesulfonic acid?
The IUPAC name of 2-fluoro-N-phenylaniline;trifluoromethanesulfonic acid (CID 171929933) is 2-fluoro-N-phenylaniline;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-fluoro-N-phenylaniline;trifluoromethanesulfonic acid?
The canonical SMILES for 2-fluoro-N-phenylaniline;trifluoromethanesulfonic acid is Fc1ccccc1Nc1ccccc1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-fluoro-N-phenylaniline;trifluoromethanesulfonic acid?
The InChIKey is GYMZNKZXMGXAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN.CHF3O3S/c13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;2-1(3,4)8(5,6)7/h1-9,14H;(H,5,6,7).
What are the key properties of 2-fluoro-N-phenylaniline;trifluoromethanesulfonic acid?
2-fluoro-N-phenylaniline;trifluoromethanesulfonic acid has a molecular weight of 337.29 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-phenylaniline;trifluoromethanesulfonic acid is sourced from PubChem (CID 171929933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).