(2S)-2-(2,2,2-trifluoroethylamino)but-3-en-1-ol

C6H10F3NO — CID 169182437

IUPAC(2S)-2-(2,2,2-trifluoroethylamino)but-3-en-1-ol
SMILESC=C[C@@H](CO)NCC(F)(F)F
InChIInChI=1S/C6H10F3NO/c1-2-5(3-11)10-4-6(7,8)9/h2,5,10-11H,1,3-4H2/t5-/m0/s1
InChIKeyJEABYKHNIFRDDJ-YFKPBYRVSA-N
MW169.15 g/mol
LogP0.69
Rot. Bonds4

About (2S)-2-(2,2,2-trifluoroethylamino)but-3-en-1-ol

(2S)-2-(2,2,2-trifluoroethylamino)but-3-en-1-ol (PubChem CID 169182437) has the molecular formula C6H10F3NO and a molecular weight of 169.15 g/mol. Its IUPAC name is (2S)-2-(2,2,2-trifluoroethylamino)but-3-en-1-ol.

Molecular Properties

Compound Name(2S)-2-(2,2,2-trifluoroethylamino)but-3-en-1-ol
PubChem CID169182437
Molecular FormulaC6H10F3NO
Molecular Weight169.15 g/mol
Exact Mass169.07
IUPAC Name(2S)-2-(2,2,2-trifluoroethylamino)but-3-en-1-ol
SMILESC=C[C@@H](CO)NCC(F)(F)F
InChIInChI=1S/C6H10F3NO/c1-2-5(3-11)10-4-6(7,8)9/h2,5,10-11H,1,3-4H2/t5-/m0/s1
InChIKeyJEABYKHNIFRDDJ-YFKPBYRVSA-N
XLogP0.69
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.15
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2,2-trifluoroethylamino)but-3-en-1-ol?
The IUPAC name of (2S)-2-(2,2,2-trifluoroethylamino)but-3-en-1-ol (CID 169182437) is (2S)-2-(2,2,2-trifluoroethylamino)but-3-en-1-ol.
What is the SMILES notation for (2S)-2-(2,2,2-trifluoroethylamino)but-3-en-1-ol?
The canonical SMILES for (2S)-2-(2,2,2-trifluoroethylamino)but-3-en-1-ol is C=C[C@@H](CO)NCC(F)(F)F.
What is the InChIKey of (2S)-2-(2,2,2-trifluoroethylamino)but-3-en-1-ol?
The InChIKey is JEABYKHNIFRDDJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H10F3NO/c1-2-5(3-11)10-4-6(7,8)9/h2,5,10-11H,1,3-4H2/t5-/m0/s1.
What are the key properties of (2S)-2-(2,2,2-trifluoroethylamino)but-3-en-1-ol?
(2S)-2-(2,2,2-trifluoroethylamino)but-3-en-1-ol has a molecular weight of 169.15 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2,2-trifluoroethylamino)but-3-en-1-ol is sourced from PubChem (CID 169182437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).