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

C7H11F4NO2 — CID 151038252

IUPAC(2S)-2-(diethylamino)-2,3,3,3-tetrafluoropropanoic acid
SMILESCCN(CC)[C@](F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H11F4NO2/c1-3-12(4-2)6(8,5(13)14)7(9,10)11/h3-4H2,1-2H3,(H,13,14)/t6-/m1/s1
InChIKeyMBNKLZKVVGOTGY-ZCFIWIBFSA-N
MW217.16 g/mol
LogP1.64
Rot. Bonds4

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

(2S)-2-(diethylamino)-2,3,3,3-tetrafluoropropanoic acid (PubChem CID 151038252) has the molecular formula C7H11F4NO2 and a molecular weight of 217.16 g/mol. Its IUPAC name is (2S)-2-(diethylamino)-2,3,3,3-tetrafluoropropanoic acid.

Molecular Properties

Compound Name(2S)-2-(diethylamino)-2,3,3,3-tetrafluoropropanoic acid
PubChem CID151038252
Molecular FormulaC7H11F4NO2
Molecular Weight217.16 g/mol
Exact Mass217.07
IUPAC Name(2S)-2-(diethylamino)-2,3,3,3-tetrafluoropropanoic acid
SMILESCCN(CC)[C@](F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H11F4NO2/c1-3-12(4-2)6(8,5(13)14)7(9,10)11/h3-4H2,1-2H3,(H,13,14)/t6-/m1/s1
InChIKeyMBNKLZKVVGOTGY-ZCFIWIBFSA-N
XLogP1.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.16
LogP ≤ 51.64
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-(diethylamino)-2,3,3,3-tetrafluoropropanoic acid?
The IUPAC name of (2S)-2-(diethylamino)-2,3,3,3-tetrafluoropropanoic acid (CID 151038252) is (2S)-2-(diethylamino)-2,3,3,3-tetrafluoropropanoic acid.
What is the SMILES notation for (2S)-2-(diethylamino)-2,3,3,3-tetrafluoropropanoic acid?
The canonical SMILES for (2S)-2-(diethylamino)-2,3,3,3-tetrafluoropropanoic acid is CCN(CC)[C@](F)(C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-2-(diethylamino)-2,3,3,3-tetrafluoropropanoic acid?
The InChIKey is MBNKLZKVVGOTGY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H11F4NO2/c1-3-12(4-2)6(8,5(13)14)7(9,10)11/h3-4H2,1-2H3,(H,13,14)/t6-/m1/s1.
What are the key properties of (2S)-2-(diethylamino)-2,3,3,3-tetrafluoropropanoic acid?
(2S)-2-(diethylamino)-2,3,3,3-tetrafluoropropanoic acid has a molecular weight of 217.16 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(diethylamino)-2,3,3,3-tetrafluoropropanoic acid is sourced from PubChem (CID 151038252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).