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

C9H16F3NO2 — CID 111976136

IUPAC(2S)-3-[prop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESC=CCN(CCC(F)(F)F)C[C@H](O)CO
InChIInChI=1S/C9H16F3NO2/c1-2-4-13(6-8(15)7-14)5-3-9(10,11)12/h2,8,14-15H,1,3-7H2/t8-/m0/s1
InChIKeyOPCKXABXSQNEFN-QMMMGPOBSA-N
MW227.23 g/mol
LogP0.78
Rot. Bonds7

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

(2S)-3-[prop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol (PubChem CID 111976136) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is (2S)-3-[prop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[prop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
PubChem CID111976136
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name(2S)-3-[prop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESC=CCN(CCC(F)(F)F)C[C@H](O)CO
InChIInChI=1S/C9H16F3NO2/c1-2-4-13(6-8(15)7-14)5-3-9(10,11)12/h2,8,14-15H,1,3-7H2/t8-/m0/s1
InChIKeyOPCKXABXSQNEFN-QMMMGPOBSA-N
XLogP0.78
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.78
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-[Allyl(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,1,1-trifluoro-2-propanol
CID 3669976
(2S)-1,1,1-trifluoro-3-[prop-2-enyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol
CID 40558940
(2R)-1,1,1-trifluoro-3-[prop-2-enyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol
CID 40558942
(2R)-1,1,1-trifluoro-3-[prop-2-enyl-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol
CID 40558944
1,1,1-Trifluoro-3-[2-hydroxyethyl(prop-2-enyl)amino]propan-2-ol
CID 104709042
(2S)-3-[3-methylbut-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
CID 111976133
(2S)-3-[2-methylprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
CID 111976153
(2S)-3-[3-chloroprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
CID 111977236
(2S)-3-[2-bromoprop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
CID 111977239
2-[Prop-2-enyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]ethanol
CID 115633472
3-[2,3-Dihydroxypropyl(prop-2-enyl)amino]propane-1,2-diol;hydrochloride
CID 9794791
3-[2,3-Dihydroxypropyl(prop-2-enyl)amino]propane-1,2-diol
CID 9794792

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[prop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[prop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol (CID 111976136) is (2S)-3-[prop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[prop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[prop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol is C=CCN(CCC(F)(F)F)C[C@H](O)CO.
What is the InChIKey of (2S)-3-[prop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The InChIKey is OPCKXABXSQNEFN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-2-4-13(6-8(15)7-14)5-3-9(10,11)12/h2,8,14-15H,1,3-7H2/t8-/m0/s1.
What are the key properties of (2S)-3-[prop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
(2S)-3-[prop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol has a molecular weight of 227.23 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[prop-2-enyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol is sourced from PubChem (CID 111976136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).