N-butylbutan-1-amine;trifluoromethanesulfonic acid

C9H20F3NO3S — CID 171927109

IUPACN-butylbutan-1-amine;trifluoromethanesulfonic acid
SMILESCCCCNCCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H19N.CHF3O3S/c1-3-5-7-9-8-6-4-2;2-1(3,4)8(5,6)7/h9H,3-8H2,1-2H3;(H,5,6,7)
InChIKeyRTRNQNORUSFYRO-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.57
Rot. Bonds6

About N-butylbutan-1-amine;trifluoromethanesulfonic acid

N-butylbutan-1-amine;trifluoromethanesulfonic acid (PubChem CID 171927109) has the molecular formula C9H20F3NO3S and a molecular weight of 279.32 g/mol. Its IUPAC name is N-butylbutan-1-amine;trifluoromethanesulfonic acid.

Molecular Properties

Compound NameN-butylbutan-1-amine;trifluoromethanesulfonic acid
PubChem CID171927109
Molecular FormulaC9H20F3NO3S
Molecular Weight279.32 g/mol
Exact Mass279.11
IUPAC NameN-butylbutan-1-amine;trifluoromethanesulfonic acid
SMILESCCCCNCCCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H19N.CHF3O3S/c1-3-5-7-9-8-6-4-2;2-1(3,4)8(5,6)7/h9H,3-8H2,1-2H3;(H,5,6,7)
InChIKeyRTRNQNORUSFYRO-UHFFFAOYSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.57
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-butylbutan-1-amine;trifluoromethanesulfonic acid?
The IUPAC name of N-butylbutan-1-amine;trifluoromethanesulfonic acid (CID 171927109) is N-butylbutan-1-amine;trifluoromethanesulfonic acid.
What is the SMILES notation for N-butylbutan-1-amine;trifluoromethanesulfonic acid?
The canonical SMILES for N-butylbutan-1-amine;trifluoromethanesulfonic acid is CCCCNCCCC.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of N-butylbutan-1-amine;trifluoromethanesulfonic acid?
The InChIKey is RTRNQNORUSFYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.CHF3O3S/c1-3-5-7-9-8-6-4-2;2-1(3,4)8(5,6)7/h9H,3-8H2,1-2H3;(H,5,6,7).
What are the key properties of N-butylbutan-1-amine;trifluoromethanesulfonic acid?
N-butylbutan-1-amine;trifluoromethanesulfonic acid has a molecular weight of 279.32 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylbutan-1-amine;trifluoromethanesulfonic acid is sourced from PubChem (CID 171927109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).