2,3-dibromopropan-1-amine;trifluoromethanesulfonic acid

C4H8Br2F3NO3S — CID 175588458

IUPAC2,3-dibromopropan-1-amine;trifluoromethanesulfonic acid
SMILESNCC(Br)CBr.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C3H7Br2N.CHF3O3S/c4-1-3(5)2-6;2-1(3,4)8(5,6)7/h3H,1-2,6H2;(H,5,6,7)
InChIKeyRWNZSDLXAAHSMM-UHFFFAOYSA-N
MW366.98 g/mol
LogP1.50
Rot. Bonds2

About 2,3-dibromopropan-1-amine;trifluoromethanesulfonic acid

2,3-dibromopropan-1-amine;trifluoromethanesulfonic acid (PubChem CID 175588458) has the molecular formula C4H8Br2F3NO3S and a molecular weight of 366.98 g/mol. Its IUPAC name is 2,3-dibromopropan-1-amine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2,3-dibromopropan-1-amine;trifluoromethanesulfonic acid
PubChem CID175588458
Molecular FormulaC4H8Br2F3NO3S
Molecular Weight366.98 g/mol
Exact Mass364.85
IUPAC Name2,3-dibromopropan-1-amine;trifluoromethanesulfonic acid
SMILESNCC(Br)CBr.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C3H7Br2N.CHF3O3S/c4-1-3(5)2-6;2-1(3,4)8(5,6)7/h3H,1-2,6H2;(H,5,6,7)
InChIKeyRWNZSDLXAAHSMM-UHFFFAOYSA-N
XLogP1.50
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.98
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2,3-dibromopropan-1-amine;trifluoromethanesulfonic acid?
The IUPAC name of 2,3-dibromopropan-1-amine;trifluoromethanesulfonic acid (CID 175588458) is 2,3-dibromopropan-1-amine;trifluoromethanesulfonic acid.
What is the SMILES notation for 2,3-dibromopropan-1-amine;trifluoromethanesulfonic acid?
The canonical SMILES for 2,3-dibromopropan-1-amine;trifluoromethanesulfonic acid is NCC(Br)CBr.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2,3-dibromopropan-1-amine;trifluoromethanesulfonic acid?
The InChIKey is RWNZSDLXAAHSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7Br2N.CHF3O3S/c4-1-3(5)2-6;2-1(3,4)8(5,6)7/h3H,1-2,6H2;(H,5,6,7).
What are the key properties of 2,3-dibromopropan-1-amine;trifluoromethanesulfonic acid?
2,3-dibromopropan-1-amine;trifluoromethanesulfonic acid has a molecular weight of 366.98 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromopropan-1-amine;trifluoromethanesulfonic acid is sourced from PubChem (CID 175588458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).