trifluoromethanesulfonic acid;2-(2,3,3-trimethylpentan-2-yl)guanidine

C10H22F3N3O3S — CID 173080792

IUPACtrifluoromethanesulfonic acid;2-(2,3,3-trimethylpentan-2-yl)guanidine
SMILESCCC(C)(C)C(C)(C)N=C(N)N.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H21N3.CHF3O3S/c1-6-8(2,3)9(4,5)12-7(10)11;2-1(3,4)8(5,6)7/h6H2,1-5H3,(H4,10,11,12);(H,5,6,7)
InChIKeyIZSIVMNZTRDPQO-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.87
Rot. Bonds3

About trifluoromethanesulfonic acid;2-(2,3,3-trimethylpentan-2-yl)guanidine

trifluoromethanesulfonic acid;2-(2,3,3-trimethylpentan-2-yl)guanidine (PubChem CID 173080792) has the molecular formula C10H22F3N3O3S and a molecular weight of 321.37 g/mol. Its IUPAC name is trifluoromethanesulfonic acid;2-(2,3,3-trimethylpentan-2-yl)guanidine.

Molecular Properties

Compound Nametrifluoromethanesulfonic acid;2-(2,3,3-trimethylpentan-2-yl)guanidine
PubChem CID173080792
Molecular FormulaC10H22F3N3O3S
Molecular Weight321.37 g/mol
Exact Mass321.13
IUPAC Nametrifluoromethanesulfonic acid;2-(2,3,3-trimethylpentan-2-yl)guanidine
SMILESCCC(C)(C)C(C)(C)N=C(N)N.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C9H21N3.CHF3O3S/c1-6-8(2,3)9(4,5)12-7(10)11;2-1(3,4)8(5,6)7/h6H2,1-5H3,(H4,10,11,12);(H,5,6,7)
InChIKeyIZSIVMNZTRDPQO-UHFFFAOYSA-N
XLogP1.87
TPSA118.77 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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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2-amino-2-(diaminomethylideneamino)butanamide
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2-aminopropane-2-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of trifluoromethanesulfonic acid;2-(2,3,3-trimethylpentan-2-yl)guanidine?
The IUPAC name of trifluoromethanesulfonic acid;2-(2,3,3-trimethylpentan-2-yl)guanidine (CID 173080792) is trifluoromethanesulfonic acid;2-(2,3,3-trimethylpentan-2-yl)guanidine.
What is the SMILES notation for trifluoromethanesulfonic acid;2-(2,3,3-trimethylpentan-2-yl)guanidine?
The canonical SMILES for trifluoromethanesulfonic acid;2-(2,3,3-trimethylpentan-2-yl)guanidine is CCC(C)(C)C(C)(C)N=C(N)N.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of trifluoromethanesulfonic acid;2-(2,3,3-trimethylpentan-2-yl)guanidine?
The InChIKey is IZSIVMNZTRDPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3.CHF3O3S/c1-6-8(2,3)9(4,5)12-7(10)11;2-1(3,4)8(5,6)7/h6H2,1-5H3,(H4,10,11,12);(H,5,6,7).
What are the key properties of trifluoromethanesulfonic acid;2-(2,3,3-trimethylpentan-2-yl)guanidine?
trifluoromethanesulfonic acid;2-(2,3,3-trimethylpentan-2-yl)guanidine has a molecular weight of 321.37 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethanesulfonic acid;2-(2,3,3-trimethylpentan-2-yl)guanidine is sourced from PubChem (CID 173080792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).