(2S)-3-[3-methylbut-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol

C11H20F3NO2 — CID 111976133

IUPAC(2S)-3-[3-methylbut-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESCC(C)=CCN(CCC(F)(F)F)C[C@H](O)CO
InChIInChI=1S/C11H20F3NO2/c1-9(2)3-5-15(7-10(17)8-16)6-4-11(12,13)14/h3,10,16-17H,4-8H2,1-2H3/t10-/m0/s1
InChIKeyFNORIRBFBQTGBD-JTQLQIEISA-N
MW255.28 g/mol
LogP1.56
Rot. Bonds7

About (2S)-3-[3-methylbut-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol

(2S)-3-[3-methylbut-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol (PubChem CID 111976133) has the molecular formula C11H20F3NO2 and a molecular weight of 255.28 g/mol. Its IUPAC name is (2S)-3-[3-methylbut-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[3-methylbut-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
PubChem CID111976133
Molecular FormulaC11H20F3NO2
Molecular Weight255.28 g/mol
Exact Mass255.14
IUPAC Name(2S)-3-[3-methylbut-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESCC(C)=CCN(CCC(F)(F)F)C[C@H](O)CO
InChIInChI=1S/C11H20F3NO2/c1-9(2)3-5-15(7-10(17)8-16)6-4-11(12,13)14/h3,10,16-17H,4-8H2,1-2H3/t10-/m0/s1
InChIKeyFNORIRBFBQTGBD-JTQLQIEISA-N
XLogP1.56
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-Methylbut-2-enyl(2,2,2-trifluoroethyl)amino]propan-1-ol
CID 111109907
(2S)-3-[prop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
CID 111976136
(2S)-3-[2-methylprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
CID 111976153
1-Methoxy-3-[methyl(3-methylbut-2-enyl)amino]propan-2-ol
CID 62014950
(3R,4S)-1-(3-methylbut-2-enyl)pyrrolidine-3,4-diol
CID 79410623
1-(3-Methylbut-2-enyl)pyrrolidine-3,4-diol
CID 106673027

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-methylbut-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[3-methylbut-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol (CID 111976133) is (2S)-3-[3-methylbut-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[3-methylbut-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[3-methylbut-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol is CC(C)=CCN(CCC(F)(F)F)C[C@H](O)CO.
What is the InChIKey of (2S)-3-[3-methylbut-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The InChIKey is FNORIRBFBQTGBD-JTQLQIEISA-N. The full InChI is InChI=1S/C11H20F3NO2/c1-9(2)3-5-15(7-10(17)8-16)6-4-11(12,13)14/h3,10,16-17H,4-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (2S)-3-[3-methylbut-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
(2S)-3-[3-methylbut-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol has a molecular weight of 255.28 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-methylbut-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol is sourced from PubChem (CID 111976133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).