sodium 2-[bis(2-hydroxyethyl)amino]-3,3,3-trifluoropropanoate

C7H11F3NNaO4 — CID 23683236

IUPACsodium 2-[bis(2-hydroxyethyl)amino]-3,3,3-trifluoropropanoate
SMILESO=C([O-])C(N(CCO)CCO)C(F)(F)F.[Na+]
InChIInChI=1S/C7H12F3NO4.Na/c8-7(9,10)5(6(14)15)11(1-3-12)2-4-13;/h5,12-13H,1-4H2,(H,14,15);/q;+1/p-1
InChIKeyIIEHIFAANADLIW-UHFFFAOYSA-M
MW253.15 g/mol
LogP-5.04
Rot. Bonds6

About sodium 2-[bis(2-hydroxyethyl)amino]-3,3,3-trifluoropropanoate

sodium 2-[bis(2-hydroxyethyl)amino]-3,3,3-trifluoropropanoate (PubChem CID 23683236) has the molecular formula C7H11F3NNaO4 and a molecular weight of 253.15 g/mol. Its IUPAC name is sodium 2-[bis(2-hydroxyethyl)amino]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namesodium 2-[bis(2-hydroxyethyl)amino]-3,3,3-trifluoropropanoate
PubChem CID23683236
Molecular FormulaC7H11F3NNaO4
Molecular Weight253.15 g/mol
Exact Mass253.05
IUPAC Namesodium 2-[bis(2-hydroxyethyl)amino]-3,3,3-trifluoropropanoate
SMILESO=C([O-])C(N(CCO)CCO)C(F)(F)F.[Na+]
InChIInChI=1S/C7H12F3NO4.Na/c8-7(9,10)5(6(14)15)11(1-3-12)2-4-13;/h5,12-13H,1-4H2,(H,14,15);/q;+1/p-1
InChIKeyIIEHIFAANADLIW-UHFFFAOYSA-M
XLogP-5.04
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 5-5.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[bis(2-hydroxyethyl)amino]-3,3,3-trifluoropropanoate?
The IUPAC name of sodium 2-[bis(2-hydroxyethyl)amino]-3,3,3-trifluoropropanoate (CID 23683236) is sodium 2-[bis(2-hydroxyethyl)amino]-3,3,3-trifluoropropanoate.
What is the SMILES notation for sodium 2-[bis(2-hydroxyethyl)amino]-3,3,3-trifluoropropanoate?
The canonical SMILES for sodium 2-[bis(2-hydroxyethyl)amino]-3,3,3-trifluoropropanoate is O=C([O-])C(N(CCO)CCO)C(F)(F)F.[Na+].
What is the InChIKey of sodium 2-[bis(2-hydroxyethyl)amino]-3,3,3-trifluoropropanoate?
The InChIKey is IIEHIFAANADLIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H12F3NO4.Na/c8-7(9,10)5(6(14)15)11(1-3-12)2-4-13;/h5,12-13H,1-4H2,(H,14,15);/q;+1/p-1.
What are the key properties of sodium 2-[bis(2-hydroxyethyl)amino]-3,3,3-trifluoropropanoate?
sodium 2-[bis(2-hydroxyethyl)amino]-3,3,3-trifluoropropanoate has a molecular weight of 253.15 g/mol, XLogP of -5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[bis(2-hydroxyethyl)amino]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 23683236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).