[4-(diethylamino)-1,1,1-trifluorobutan-2-yl] ethanesulfonate

C10H20F3NO3S — CID 2780411

IUPAC[4-(diethylamino)-1,1,1-trifluorobutan-2-yl] ethanesulfonate
SMILESCCN(CC)CCC(OS(=O)(=O)CC)C(F)(F)F
InChIInChI=1S/C10H20F3NO3S/c1-4-14(5-2)8-7-9(10(11,12)13)17-18(15,16)6-3/h9H,4-8H2,1-3H3
InChIKeyKTGOZEWSVFERIG-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.02
Rot. Bonds8

About [4-(diethylamino)-1,1,1-trifluorobutan-2-yl] ethanesulfonate

[4-(diethylamino)-1,1,1-trifluorobutan-2-yl] ethanesulfonate (PubChem CID 2780411) has the molecular formula C10H20F3NO3S and a molecular weight of 291.34 g/mol. Its IUPAC name is [4-(diethylamino)-1,1,1-trifluorobutan-2-yl] ethanesulfonate.

Molecular Properties

Compound Name[4-(diethylamino)-1,1,1-trifluorobutan-2-yl] ethanesulfonate
PubChem CID2780411
Molecular FormulaC10H20F3NO3S
Molecular Weight291.34 g/mol
Exact Mass291.11
IUPAC Name[4-(diethylamino)-1,1,1-trifluorobutan-2-yl] ethanesulfonate
SMILESCCN(CC)CCC(OS(=O)(=O)CC)C(F)(F)F
InChIInChI=1S/C10H20F3NO3S/c1-4-14(5-2)8-7-9(10(11,12)13)17-18(15,16)6-3/h9H,4-8H2,1-3H3
InChIKeyKTGOZEWSVFERIG-UHFFFAOYSA-N
XLogP2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(diethylamino)-1,1,1-trifluorobutan-2-yl] ethanesulfonate?
The IUPAC name of [4-(diethylamino)-1,1,1-trifluorobutan-2-yl] ethanesulfonate (CID 2780411) is [4-(diethylamino)-1,1,1-trifluorobutan-2-yl] ethanesulfonate.
What is the SMILES notation for [4-(diethylamino)-1,1,1-trifluorobutan-2-yl] ethanesulfonate?
The canonical SMILES for [4-(diethylamino)-1,1,1-trifluorobutan-2-yl] ethanesulfonate is CCN(CC)CCC(OS(=O)(=O)CC)C(F)(F)F.
What is the InChIKey of [4-(diethylamino)-1,1,1-trifluorobutan-2-yl] ethanesulfonate?
The InChIKey is KTGOZEWSVFERIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3NO3S/c1-4-14(5-2)8-7-9(10(11,12)13)17-18(15,16)6-3/h9H,4-8H2,1-3H3.
What are the key properties of [4-(diethylamino)-1,1,1-trifluorobutan-2-yl] ethanesulfonate?
[4-(diethylamino)-1,1,1-trifluorobutan-2-yl] ethanesulfonate has a molecular weight of 291.34 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylamino)-1,1,1-trifluorobutan-2-yl] ethanesulfonate is sourced from PubChem (CID 2780411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).