(2S)-2-(dibutylamino)-2,3,3,3-tetrafluoropropanoic acid

C11H19F4NO2 — CID 174824811

IUPAC(2S)-2-(dibutylamino)-2,3,3,3-tetrafluoropropanoic acid
SMILESCCCCN(CCCC)[C@](F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H19F4NO2/c1-3-5-7-16(8-6-4-2)10(12,9(17)18)11(13,14)15/h3-8H2,1-2H3,(H,17,18)/t10-/m1/s1
InChIKeyZSTKQBVFPWEWSP-SNVBAGLBSA-N
MW273.27 g/mol
LogP3.20
Rot. Bonds8

About (2S)-2-(dibutylamino)-2,3,3,3-tetrafluoropropanoic acid

(2S)-2-(dibutylamino)-2,3,3,3-tetrafluoropropanoic acid (PubChem CID 174824811) has the molecular formula C11H19F4NO2 and a molecular weight of 273.27 g/mol. Its IUPAC name is (2S)-2-(dibutylamino)-2,3,3,3-tetrafluoropropanoic acid.

Molecular Properties

Compound Name(2S)-2-(dibutylamino)-2,3,3,3-tetrafluoropropanoic acid
PubChem CID174824811
Molecular FormulaC11H19F4NO2
Molecular Weight273.27 g/mol
Exact Mass273.14
IUPAC Name(2S)-2-(dibutylamino)-2,3,3,3-tetrafluoropropanoic acid
SMILESCCCCN(CCCC)[C@](F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H19F4NO2/c1-3-5-7-16(8-6-4-2)10(12,9(17)18)11(13,14)15/h3-8H2,1-2H3,(H,17,18)/t10-/m1/s1
InChIKeyZSTKQBVFPWEWSP-SNVBAGLBSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dibutylamino)-2,3,3,3-tetrafluoropropanoic acid?
The IUPAC name of (2S)-2-(dibutylamino)-2,3,3,3-tetrafluoropropanoic acid (CID 174824811) is (2S)-2-(dibutylamino)-2,3,3,3-tetrafluoropropanoic acid.
What is the SMILES notation for (2S)-2-(dibutylamino)-2,3,3,3-tetrafluoropropanoic acid?
The canonical SMILES for (2S)-2-(dibutylamino)-2,3,3,3-tetrafluoropropanoic acid is CCCCN(CCCC)[C@](F)(C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-2-(dibutylamino)-2,3,3,3-tetrafluoropropanoic acid?
The InChIKey is ZSTKQBVFPWEWSP-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H19F4NO2/c1-3-5-7-16(8-6-4-2)10(12,9(17)18)11(13,14)15/h3-8H2,1-2H3,(H,17,18)/t10-/m1/s1.
What are the key properties of (2S)-2-(dibutylamino)-2,3,3,3-tetrafluoropropanoic acid?
(2S)-2-(dibutylamino)-2,3,3,3-tetrafluoropropanoic acid has a molecular weight of 273.27 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dibutylamino)-2,3,3,3-tetrafluoropropanoic acid is sourced from PubChem (CID 174824811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).