N-propan-2-ylpropan-2-amine;trifluoromethanesulfonic acid

C7H16F3NO3S — CID 14470989

IUPACN-propan-2-ylpropan-2-amine;trifluoromethanesulfonic acid
SMILESCC(C)NC(C)C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H15N.CHF3O3S/c1-5(2)7-6(3)4;2-1(3,4)8(5,6)7/h5-7H,1-4H3;(H,5,6,7)
InChIKeyKEEBIZOZZGQJHM-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.79
Rot. Bonds2

About N-propan-2-ylpropan-2-amine;trifluoromethanesulfonic acid

N-propan-2-ylpropan-2-amine;trifluoromethanesulfonic acid (PubChem CID 14470989) has the molecular formula C7H16F3NO3S and a molecular weight of 251.27 g/mol. Its IUPAC name is N-propan-2-ylpropan-2-amine;trifluoromethanesulfonic acid.

Molecular Properties

Compound NameN-propan-2-ylpropan-2-amine;trifluoromethanesulfonic acid
PubChem CID14470989
Molecular FormulaC7H16F3NO3S
Molecular Weight251.27 g/mol
Exact Mass251.08
IUPAC NameN-propan-2-ylpropan-2-amine;trifluoromethanesulfonic acid
SMILESCC(C)NC(C)C.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C6H15N.CHF3O3S/c1-5(2)7-6(3)4;2-1(3,4)8(5,6)7/h5-7H,1-4H3;(H,5,6,7)
InChIKeyKEEBIZOZZGQJHM-UHFFFAOYSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.79
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

Methanesulfonic acid, 1,1,1-trifluoro-, compd. with N-ethylethanamine (1:1)
CID 173774
Di(propan-2-yl)azanium;trifluoromethanesulfonate
CID 13718130
Triethylammonium trifluoromethanesulfonate
CID 14718426
Ethyl-di(propan-2-yl)azanium;trifluoromethanesulfonate
CID 19801455
1,1-Difluoro-2-(propylamino)ethanesulfonic acid
CID 118689252
Ethyl(propan-2-yl)azanium;trifluoromethanesulfonate
CID 159369722
Trifluoromethanesulfonate;tri(propan-2-yl)azanium
CID 161037559
N-propylpropan-1-amine;trifluoromethanesulfonic acid
CID 171924614
N-ethylpropan-2-amine;trifluoromethanesulfonic acid
CID 171924679
N-butylbutan-1-amine;trifluoromethanesulfonic acid
CID 171927109
Propan-2-amine;trifluoromethanesulfonic acid
CID 171927940
Pentan-3-amine;trifluoromethanesulfonic acid
CID 173013824

Frequently Asked Questions

What is the IUPAC name of N-propan-2-ylpropan-2-amine;trifluoromethanesulfonic acid?
The IUPAC name of N-propan-2-ylpropan-2-amine;trifluoromethanesulfonic acid (CID 14470989) is N-propan-2-ylpropan-2-amine;trifluoromethanesulfonic acid.
What is the SMILES notation for N-propan-2-ylpropan-2-amine;trifluoromethanesulfonic acid?
The canonical SMILES for N-propan-2-ylpropan-2-amine;trifluoromethanesulfonic acid is CC(C)NC(C)C.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of N-propan-2-ylpropan-2-amine;trifluoromethanesulfonic acid?
The InChIKey is KEEBIZOZZGQJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.CHF3O3S/c1-5(2)7-6(3)4;2-1(3,4)8(5,6)7/h5-7H,1-4H3;(H,5,6,7).
What are the key properties of N-propan-2-ylpropan-2-amine;trifluoromethanesulfonic acid?
N-propan-2-ylpropan-2-amine;trifluoromethanesulfonic acid has a molecular weight of 251.27 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-ylpropan-2-amine;trifluoromethanesulfonic acid is sourced from PubChem (CID 14470989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).