N-ethylpropan-2-amine;trifluoromethanesulfonic acid

C6H14F3NO3S — CID 171924679

IUPACN-ethylpropan-2-amine;trifluoromethanesulfonic acid
SMILESCCNC(C)C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H13N.CHF3O3S/c1-4-6-5(2)3;2-1(3,4)8(5,6)7/h5-6H,4H2,1-3H3;(H,5,6,7)
InChIKeyLJOXQJMRHLOSTI-UHFFFAOYSA-N
MW237.24 g/mol
LogP1.40
Rot. Bonds2

About N-ethylpropan-2-amine;trifluoromethanesulfonic acid

N-ethylpropan-2-amine;trifluoromethanesulfonic acid (PubChem CID 171924679) has the molecular formula C6H14F3NO3S and a molecular weight of 237.24 g/mol. Its IUPAC name is N-ethylpropan-2-amine;trifluoromethanesulfonic acid.

Molecular Properties

Compound NameN-ethylpropan-2-amine;trifluoromethanesulfonic acid
PubChem CID171924679
Molecular FormulaC6H14F3NO3S
Molecular Weight237.24 g/mol
Exact Mass237.06
IUPAC NameN-ethylpropan-2-amine;trifluoromethanesulfonic acid
SMILESCCNC(C)C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H13N.CHF3O3S/c1-4-6-5(2)3;2-1(3,4)8(5,6)7/h5-6H,4H2,1-3H3;(H,5,6,7)
InChIKeyLJOXQJMRHLOSTI-UHFFFAOYSA-N
XLogP1.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 51.40
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 N-ethylpropan-2-amine;trifluoromethanesulfonic acid?
The IUPAC name of N-ethylpropan-2-amine;trifluoromethanesulfonic acid (CID 171924679) is N-ethylpropan-2-amine;trifluoromethanesulfonic acid.
What is the SMILES notation for N-ethylpropan-2-amine;trifluoromethanesulfonic acid?
The canonical SMILES for N-ethylpropan-2-amine;trifluoromethanesulfonic acid is CCNC(C)C.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of N-ethylpropan-2-amine;trifluoromethanesulfonic acid?
The InChIKey is LJOXQJMRHLOSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N.CHF3O3S/c1-4-6-5(2)3;2-1(3,4)8(5,6)7/h5-6H,4H2,1-3H3;(H,5,6,7).
What are the key properties of N-ethylpropan-2-amine;trifluoromethanesulfonic acid?
N-ethylpropan-2-amine;trifluoromethanesulfonic acid has a molecular weight of 237.24 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylpropan-2-amine;trifluoromethanesulfonic acid is sourced from PubChem (CID 171924679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).