N-(1-aminobutyl)hydroxylamine;trifluoromethanesulfonic acid

C5H13F3N2O4S — CID 157234368

IUPACN-(1-aminobutyl)hydroxylamine;trifluoromethanesulfonic acid
SMILESCCCC(N)NO.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H12N2O.CHF3O3S/c1-2-3-4(5)6-7;2-1(3,4)8(5,6)7/h4,6-7H,2-3,5H2,1H3;(H,5,6,7)
InChIKeyAULRFBIJOQZOLT-UHFFFAOYSA-N
MW254.23 g/mol
LogP0.44
Rot. Bonds3

About N-(1-aminobutyl)hydroxylamine;trifluoromethanesulfonic acid

N-(1-aminobutyl)hydroxylamine;trifluoromethanesulfonic acid (PubChem CID 157234368) has the molecular formula C5H13F3N2O4S and a molecular weight of 254.23 g/mol. Its IUPAC name is N-(1-aminobutyl)hydroxylamine;trifluoromethanesulfonic acid.

Molecular Properties

Compound NameN-(1-aminobutyl)hydroxylamine;trifluoromethanesulfonic acid
PubChem CID157234368
Molecular FormulaC5H13F3N2O4S
Molecular Weight254.23 g/mol
Exact Mass254.05
IUPAC NameN-(1-aminobutyl)hydroxylamine;trifluoromethanesulfonic acid
SMILESCCCC(N)NO.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H12N2O.CHF3O3S/c1-2-3-4(5)6-7;2-1(3,4)8(5,6)7/h4,6-7H,2-3,5H2,1H3;(H,5,6,7)
InChIKeyAULRFBIJOQZOLT-UHFFFAOYSA-N
XLogP0.44
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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CID 87298984
tricosane;trifluoromethanesulfonic acid
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CID 174524240
4,6-dipropylnonane-5,5-disulfonic acid
CID 89439471
CID 88500193
CID 88500193
2-acetyloxy-1,1-difluorobutane-1-sulfonic acid
CID 129070755
butane-1,2-diol;bis(trifluoromethanesulfonic acid)
CID 87128154
methanethiol;trifluoromethanesulfonic acid
CID 171923949
iodomethane;trifluoromethanesulfonic acid
CID 87959782
trifluoromethanesulfonic acid;hydrofluoride
CID 87139590
osmium;bis(trifluoromethanesulfonic acid)
CID 174919112
bis(trifluoromethanesulfonic acid);ytterbium
CID 72641674

Frequently Asked Questions

What is the IUPAC name of N-(1-aminobutyl)hydroxylamine;trifluoromethanesulfonic acid?
The IUPAC name of N-(1-aminobutyl)hydroxylamine;trifluoromethanesulfonic acid (CID 157234368) is N-(1-aminobutyl)hydroxylamine;trifluoromethanesulfonic acid.
What is the SMILES notation for N-(1-aminobutyl)hydroxylamine;trifluoromethanesulfonic acid?
The canonical SMILES for N-(1-aminobutyl)hydroxylamine;trifluoromethanesulfonic acid is CCCC(N)NO.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of N-(1-aminobutyl)hydroxylamine;trifluoromethanesulfonic acid?
The InChIKey is AULRFBIJOQZOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O.CHF3O3S/c1-2-3-4(5)6-7;2-1(3,4)8(5,6)7/h4,6-7H,2-3,5H2,1H3;(H,5,6,7).
What are the key properties of N-(1-aminobutyl)hydroxylamine;trifluoromethanesulfonic acid?
N-(1-aminobutyl)hydroxylamine;trifluoromethanesulfonic acid has a molecular weight of 254.23 g/mol, XLogP of 0.44, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminobutyl)hydroxylamine;trifluoromethanesulfonic acid is sourced from PubChem (CID 157234368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).