(2S)-3-[cyclohex-2-en-1-yl(3,3,3-trifluoropropyl)amino]propane-1,2-diol

C12H20F3NO2 — CID 71973696

IUPAC(2S)-3-[cyclohex-2-en-1-yl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESOC[C@@H](O)CN(CCC(F)(F)F)C1C=CCCC1
InChIInChI=1S/C12H20F3NO2/c13-12(14,15)6-7-16(8-11(18)9-17)10-4-2-1-3-5-10/h2,4,10-11,17-18H,1,3,5-9H2/t10?,11-/m0/s1
InChIKeyGMJNMMBUANRRBK-DTIOYNMSSA-N
MW267.29 g/mol
LogP1.70
Rot. Bonds6

About (2S)-3-[cyclohex-2-en-1-yl(3,3,3-trifluoropropyl)amino]propane-1,2-diol

(2S)-3-[cyclohex-2-en-1-yl(3,3,3-trifluoropropyl)amino]propane-1,2-diol (PubChem CID 71973696) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is (2S)-3-[cyclohex-2-en-1-yl(3,3,3-trifluoropropyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[cyclohex-2-en-1-yl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
PubChem CID71973696
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Name(2S)-3-[cyclohex-2-en-1-yl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
SMILESOC[C@@H](O)CN(CCC(F)(F)F)C1C=CCCC1
InChIInChI=1S/C12H20F3NO2/c13-12(14,15)6-7-16(8-11(18)9-17)10-4-2-1-3-5-10/h2,4,10-11,17-18H,1,3,5-9H2/t10?,11-/m0/s1
InChIKeyGMJNMMBUANRRBK-DTIOYNMSSA-N
XLogP1.70
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-3-[cyclohex-2-en-1-yl(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The IUPAC name of (2S)-3-[cyclohex-2-en-1-yl(3,3,3-trifluoropropyl)amino]propane-1,2-diol (CID 71973696) is (2S)-3-[cyclohex-2-en-1-yl(3,3,3-trifluoropropyl)amino]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[cyclohex-2-en-1-yl(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The canonical SMILES for (2S)-3-[cyclohex-2-en-1-yl(3,3,3-trifluoropropyl)amino]propane-1,2-diol is OC[C@@H](O)CN(CCC(F)(F)F)C1C=CCCC1.
What is the InChIKey of (2S)-3-[cyclohex-2-en-1-yl(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
The InChIKey is GMJNMMBUANRRBK-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H20F3NO2/c13-12(14,15)6-7-16(8-11(18)9-17)10-4-2-1-3-5-10/h2,4,10-11,17-18H,1,3,5-9H2/t10?,11-/m0/s1.
What are the key properties of (2S)-3-[cyclohex-2-en-1-yl(3,3,3-trifluoropropyl)amino]propane-1,2-diol?
(2S)-3-[cyclohex-2-en-1-yl(3,3,3-trifluoropropyl)amino]propane-1,2-diol has a molecular weight of 267.29 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[cyclohex-2-en-1-yl(3,3,3-trifluoropropyl)amino]propane-1,2-diol is sourced from PubChem (CID 71973696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).