N-propylpropan-1-amine;trifluoromethanesulfonic acid

C7H16F3NO3S — CID 171924614

IUPACN-propylpropan-1-amine;trifluoromethanesulfonic acid
SMILESCCCNCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H15N.CHF3O3S/c1-3-5-7-6-4-2;2-1(3,4)8(5,6)7/h7H,3-6H2,1-2H3;(H,5,6,7)
InChIKeyFJQVWEQGLQIDAM-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.79
Rot. Bonds4

About N-propylpropan-1-amine;trifluoromethanesulfonic acid

N-propylpropan-1-amine;trifluoromethanesulfonic acid (PubChem CID 171924614) has the molecular formula C7H16F3NO3S and a molecular weight of 251.27 g/mol. Its IUPAC name is N-propylpropan-1-amine;trifluoromethanesulfonic acid.

Molecular Properties

Compound NameN-propylpropan-1-amine;trifluoromethanesulfonic acid
PubChem CID171924614
Molecular FormulaC7H16F3NO3S
Molecular Weight251.27 g/mol
Exact Mass251.08
IUPAC NameN-propylpropan-1-amine;trifluoromethanesulfonic acid
SMILESCCCNCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H15N.CHF3O3S/c1-3-5-7-6-4-2;2-1(3,4)8(5,6)7/h7H,3-6H2,1-2H3;(H,5,6,7)
InChIKeyFJQVWEQGLQIDAM-UHFFFAOYSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 N-propylpropan-1-amine;trifluoromethanesulfonic acid?
The IUPAC name of N-propylpropan-1-amine;trifluoromethanesulfonic acid (CID 171924614) is N-propylpropan-1-amine;trifluoromethanesulfonic acid.
What is the SMILES notation for N-propylpropan-1-amine;trifluoromethanesulfonic acid?
The canonical SMILES for N-propylpropan-1-amine;trifluoromethanesulfonic acid is CCCNCCC.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of N-propylpropan-1-amine;trifluoromethanesulfonic acid?
The InChIKey is FJQVWEQGLQIDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.CHF3O3S/c1-3-5-7-6-4-2;2-1(3,4)8(5,6)7/h7H,3-6H2,1-2H3;(H,5,6,7).
What are the key properties of N-propylpropan-1-amine;trifluoromethanesulfonic acid?
N-propylpropan-1-amine;trifluoromethanesulfonic acid has a molecular weight of 251.27 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propylpropan-1-amine;trifluoromethanesulfonic acid is sourced from PubChem (CID 171924614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).