4,4-difluorobutan-1-amine;trifluoromethanesulfonic acid

C5H10F5NO3S — CID 175158572

IUPAC4,4-difluorobutan-1-amine;trifluoromethanesulfonic acid
SMILESNCCCC(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H9F2N.CHF3O3S/c5-4(6)2-1-3-7;2-1(3,4)8(5,6)7/h4H,1-3,7H2;(H,5,6,7)
InChIKeyDXDDGHRBQCUIGA-UHFFFAOYSA-N
MW259.20 g/mol
LogP1.38
Rot. Bonds3

About 4,4-difluorobutan-1-amine;trifluoromethanesulfonic acid

4,4-difluorobutan-1-amine;trifluoromethanesulfonic acid (PubChem CID 175158572) has the molecular formula C5H10F5NO3S and a molecular weight of 259.20 g/mol. Its IUPAC name is 4,4-difluorobutan-1-amine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name4,4-difluorobutan-1-amine;trifluoromethanesulfonic acid
PubChem CID175158572
Molecular FormulaC5H10F5NO3S
Molecular Weight259.20 g/mol
Exact Mass259.03
IUPAC Name4,4-difluorobutan-1-amine;trifluoromethanesulfonic acid
SMILESNCCCC(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C4H9F2N.CHF3O3S/c5-4(6)2-1-3-7;2-1(3,4)8(5,6)7/h4H,1-3,7H2;(H,5,6,7)
InChIKeyDXDDGHRBQCUIGA-UHFFFAOYSA-N
XLogP1.38
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.20
LogP ≤ 51.38
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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Related Compounds

N-Butyl-1,1,1-trifluoromethanesulfonamide
CID 20566739
4-Trifluoromethanesulfonamido-1-butylamine
CID 11276038
Propylazanium;trifluoromethanesulfonate
CID 21654999
Butan-1-amine;trifluoromethanesulfonic acid
CID 71816272
Butylazanium;trifluoromethanesulfonate
CID 87424834
Butylsulfamoyl(difluoro)methanesulfonic acid
CID 88487526
N-(2,2-difluorobutyl)-1,1,1-trifluoromethanesulfonamide
CID 165009900
Butan-1-amine;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 171926358
Ethanamine;trifluoromethanesulfonic acid
CID 171926671
Propan-1-amine;trifluoromethanesulfonic acid
CID 171927680
Propan-2-amine;trifluoromethanesulfonic acid
CID 171927940
Pentan-1-amine;trifluoromethanesulfonic acid
CID 174628945

Frequently Asked Questions

What is the IUPAC name of 4,4-difluorobutan-1-amine;trifluoromethanesulfonic acid?
The IUPAC name of 4,4-difluorobutan-1-amine;trifluoromethanesulfonic acid (CID 175158572) is 4,4-difluorobutan-1-amine;trifluoromethanesulfonic acid.
What is the SMILES notation for 4,4-difluorobutan-1-amine;trifluoromethanesulfonic acid?
The canonical SMILES for 4,4-difluorobutan-1-amine;trifluoromethanesulfonic acid is NCCCC(F)F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 4,4-difluorobutan-1-amine;trifluoromethanesulfonic acid?
The InChIKey is DXDDGHRBQCUIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9F2N.CHF3O3S/c5-4(6)2-1-3-7;2-1(3,4)8(5,6)7/h4H,1-3,7H2;(H,5,6,7).
What are the key properties of 4,4-difluorobutan-1-amine;trifluoromethanesulfonic acid?
4,4-difluorobutan-1-amine;trifluoromethanesulfonic acid has a molecular weight of 259.20 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorobutan-1-amine;trifluoromethanesulfonic acid is sourced from PubChem (CID 175158572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).