(2-fluorophenyl)methanamine;trifluoromethanesulfonic acid

C8H9F4NO3S — CID 174994802

IUPAC(2-fluorophenyl)methanamine;trifluoromethanesulfonic acid
SMILESNCc1ccccc1F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H8FN.CHF3O3S/c8-7-4-2-1-3-6(7)5-9;2-1(3,4)8(5,6)7/h1-4H,5,9H2;(H,5,6,7)
InChIKeyPMMXXYRPSWCIBM-UHFFFAOYSA-N
MW275.22 g/mol
LogP1.68
Rot. Bonds1

About (2-fluorophenyl)methanamine;trifluoromethanesulfonic acid

(2-fluorophenyl)methanamine;trifluoromethanesulfonic acid (PubChem CID 174994802) has the molecular formula C8H9F4NO3S and a molecular weight of 275.22 g/mol. Its IUPAC name is (2-fluorophenyl)methanamine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name(2-fluorophenyl)methanamine;trifluoromethanesulfonic acid
PubChem CID174994802
Molecular FormulaC8H9F4NO3S
Molecular Weight275.22 g/mol
Exact Mass275.02
IUPAC Name(2-fluorophenyl)methanamine;trifluoromethanesulfonic acid
SMILESNCc1ccccc1F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C7H8FN.CHF3O3S/c8-7-4-2-1-3-6(7)5-9;2-1(3,4)8(5,6)7/h1-4H,5,9H2;(H,5,6,7)
InChIKeyPMMXXYRPSWCIBM-UHFFFAOYSA-N
XLogP1.68
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 51.68
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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Related Compounds

(2-fluorophenyl)methyl 2-[2-(aminomethyl)phenyl]acetate
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CID 28716292
ethane-1,2-diamine;phenol;sulfuric acid
CID 70504125
naphthalen-1-amine;trifluoromethanesulfonic acid
CID 175237675
fluoro 2-(2-fluorophenyl)acetate
CID 143971314
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CID 58052753

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methanamine;trifluoromethanesulfonic acid?
The IUPAC name of (2-fluorophenyl)methanamine;trifluoromethanesulfonic acid (CID 174994802) is (2-fluorophenyl)methanamine;trifluoromethanesulfonic acid.
What is the SMILES notation for (2-fluorophenyl)methanamine;trifluoromethanesulfonic acid?
The canonical SMILES for (2-fluorophenyl)methanamine;trifluoromethanesulfonic acid is NCc1ccccc1F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of (2-fluorophenyl)methanamine;trifluoromethanesulfonic acid?
The InChIKey is PMMXXYRPSWCIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8FN.CHF3O3S/c8-7-4-2-1-3-6(7)5-9;2-1(3,4)8(5,6)7/h1-4H,5,9H2;(H,5,6,7).
What are the key properties of (2-fluorophenyl)methanamine;trifluoromethanesulfonic acid?
(2-fluorophenyl)methanamine;trifluoromethanesulfonic acid has a molecular weight of 275.22 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methanamine;trifluoromethanesulfonic acid is sourced from PubChem (CID 174994802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).