dodecan-1-amine;trifluoromethanesulfonic acid

C13H28F3NO3S — CID 12856129

IUPACdodecan-1-amine;trifluoromethanesulfonic acid
SMILESCCCCCCCCCCCCN.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H27N.CHF3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13;2-1(3,4)8(5,6)7/h2-13H2,1H3;(H,5,6,7)
InChIKeyYTUPQZAJWDBUSJ-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.26
Rot. Bonds10

About dodecan-1-amine;trifluoromethanesulfonic acid

dodecan-1-amine;trifluoromethanesulfonic acid (PubChem CID 12856129) has the molecular formula C13H28F3NO3S and a molecular weight of 335.43 g/mol. Its IUPAC name is dodecan-1-amine;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namedodecan-1-amine;trifluoromethanesulfonic acid
PubChem CID12856129
Molecular FormulaC13H28F3NO3S
Molecular Weight335.43 g/mol
Exact Mass335.17
IUPAC Namedodecan-1-amine;trifluoromethanesulfonic acid
SMILESCCCCCCCCCCCCN.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C12H27N.CHF3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13;2-1(3,4)8(5,6)7/h2-13H2,1H3;(H,5,6,7)
InChIKeyYTUPQZAJWDBUSJ-UHFFFAOYSA-N
XLogP4.26
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.26
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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Related Compounds

N-dodecyl-1,1,1-trifluoromethanesulfonamide
CID 87227510
N-decyl-1,1,1-trifluoromethanesulfonamide
CID 87227692
N-(7,7,7-trifluoroheptyl)methanesulfonamide
CID 138981048
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctane-1-sulfonic acid;octadecan-1-amine
CID 14596326
Octadecylazanium;trifluoromethanesulfonate
CID 18186050
N-decyl-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
CID 20406355
1,1,1-trifluoro-N-octylmethanesulfonamide
CID 54527163
1,1-difluoro-N-octadecylmethanesulfonamide
CID 58435929
N-dodecyl-1,1-difluoromethanesulfonamide
CID 58435936
N-dodecyl-1,1-difluoroethanesulfonamide
CID 58435959
N-dodecyl-1,1-difluoro-1-oxidoperoxysulfanylmethanesulfonamide
CID 58962026
N-dodecyl-1,1-difluoro-1-(trioxidanylsulfanyl)methanesulfonamide
CID 58962027

Frequently Asked Questions

What is the IUPAC name of dodecan-1-amine;trifluoromethanesulfonic acid?
The IUPAC name of dodecan-1-amine;trifluoromethanesulfonic acid (CID 12856129) is dodecan-1-amine;trifluoromethanesulfonic acid.
What is the SMILES notation for dodecan-1-amine;trifluoromethanesulfonic acid?
The canonical SMILES for dodecan-1-amine;trifluoromethanesulfonic acid is CCCCCCCCCCCCN.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of dodecan-1-amine;trifluoromethanesulfonic acid?
The InChIKey is YTUPQZAJWDBUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.CHF3O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13;2-1(3,4)8(5,6)7/h2-13H2,1H3;(H,5,6,7).
What are the key properties of dodecan-1-amine;trifluoromethanesulfonic acid?
dodecan-1-amine;trifluoromethanesulfonic acid has a molecular weight of 335.43 g/mol, XLogP of 4.26, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-1-amine;trifluoromethanesulfonic acid is sourced from PubChem (CID 12856129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).