azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid

C9H22F3NO4S — CID 174876443

IUPACazane;2-methylheptan-2-ol;trifluoromethanesulfonic acid
SMILESCCCCCC(C)(C)O.N.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H18O.CHF3O3S.H3N/c1-4-5-6-7-8(2,3)9;2-1(3,4)8(5,6)7;/h9H,4-7H2,1-3H3;(H,5,6,7);1H3
InChIKeyIIHQRZNFGUULAO-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.89
Rot. Bonds4

About azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid

azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid (PubChem CID 174876443) has the molecular formula C9H22F3NO4S and a molecular weight of 297.34 g/mol. Its IUPAC name is azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid.

Molecular Properties

Compound Nameazane;2-methylheptan-2-ol;trifluoromethanesulfonic acid
PubChem CID174876443
Molecular FormulaC9H22F3NO4S
Molecular Weight297.34 g/mol
Exact Mass297.12
IUPAC Nameazane;2-methylheptan-2-ol;trifluoromethanesulfonic acid
SMILESCCCCCC(C)(C)O.N.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H18O.CHF3O3S.H3N/c1-4-5-6-7-8(2,3)9;2-1(3,4)8(5,6)7;/h9H,4-7H2,1-3H3;(H,5,6,7);1H3
InChIKeyIIHQRZNFGUULAO-UHFFFAOYSA-N
XLogP2.89
TPSA109.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid?
The IUPAC name of azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid (CID 174876443) is azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid.
What is the SMILES notation for azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid?
The canonical SMILES for azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid is CCCCCC(C)(C)O.N.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid?
The InChIKey is IIHQRZNFGUULAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.CHF3O3S.H3N/c1-4-5-6-7-8(2,3)9;2-1(3,4)8(5,6)7;/h9H,4-7H2,1-3H3;(H,5,6,7);1H3.
What are the key properties of azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid?
azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid has a molecular weight of 297.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid is sourced from PubChem (CID 174876443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).