2-[[2-(diethylamino)-2-oxoethyl]sulfinylmethyl]-3,3,3-trifluoropropanoic acid

C10H16F3NO4S — CID 114232465

IUPAC2-[[2-(diethylamino)-2-oxoethyl]sulfinylmethyl]-3,3,3-trifluoropropanoic acid
SMILESCCN(CC)C(=O)CS(=O)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3NO4S/c1-3-14(4-2)8(15)6-19(18)5-7(9(16)17)10(11,12)13/h7H,3-6H2,1-2H3,(H,16,17)
InChIKeyQUBQYXWYNKXMTR-UHFFFAOYSA-N
MW303.30 g/mol
LogP0.87
Rot. Bonds7

About 2-[[2-(diethylamino)-2-oxoethyl]sulfinylmethyl]-3,3,3-trifluoropropanoic acid

2-[[2-(diethylamino)-2-oxoethyl]sulfinylmethyl]-3,3,3-trifluoropropanoic acid (PubChem CID 114232465) has the molecular formula C10H16F3NO4S and a molecular weight of 303.30 g/mol. Its IUPAC name is 2-[[2-(diethylamino)-2-oxoethyl]sulfinylmethyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[2-(diethylamino)-2-oxoethyl]sulfinylmethyl]-3,3,3-trifluoropropanoic acid
PubChem CID114232465
Molecular FormulaC10H16F3NO4S
Molecular Weight303.30 g/mol
Exact Mass303.08
IUPAC Name2-[[2-(diethylamino)-2-oxoethyl]sulfinylmethyl]-3,3,3-trifluoropropanoic acid
SMILESCCN(CC)C(=O)CS(=O)CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3NO4S/c1-3-14(4-2)8(15)6-19(18)5-7(9(16)17)10(11,12)13/h7H,3-6H2,1-2H3,(H,16,17)
InChIKeyQUBQYXWYNKXMTR-UHFFFAOYSA-N
XLogP0.87
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylamino)-2-oxoethyl]sulfinylmethyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[2-(diethylamino)-2-oxoethyl]sulfinylmethyl]-3,3,3-trifluoropropanoic acid (CID 114232465) is 2-[[2-(diethylamino)-2-oxoethyl]sulfinylmethyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[2-(diethylamino)-2-oxoethyl]sulfinylmethyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[2-(diethylamino)-2-oxoethyl]sulfinylmethyl]-3,3,3-trifluoropropanoic acid is CCN(CC)C(=O)CS(=O)CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[2-(diethylamino)-2-oxoethyl]sulfinylmethyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is QUBQYXWYNKXMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO4S/c1-3-14(4-2)8(15)6-19(18)5-7(9(16)17)10(11,12)13/h7H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[[2-(diethylamino)-2-oxoethyl]sulfinylmethyl]-3,3,3-trifluoropropanoic acid?
2-[[2-(diethylamino)-2-oxoethyl]sulfinylmethyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 303.30 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(diethylamino)-2-oxoethyl]sulfinylmethyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 114232465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).