(2S)-1,1,1-trifluoro-3-[prop-2-enyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol

C9H13F6NO2 — CID 40558940

IUPAC(2S)-1,1,1-trifluoro-3-[prop-2-enyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol
SMILESC=CCN(C[C@H](O)C(F)(F)F)C[C@H](O)C(F)(F)F
InChIInChI=1S/C9H13F6NO2/c1-2-3-16(4-6(17)8(10,11)12)5-7(18)9(13,14)15/h2,6-7,17-18H,1,3-5H2/t6-,7-/m0/s1
InChIKeySNLYGIQVHQRXCK-BQBZGAKWSA-N
MW281.20 g/mol
LogP1.32
Rot. Bonds6

About (2S)-1,1,1-trifluoro-3-[prop-2-enyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol

(2S)-1,1,1-trifluoro-3-[prop-2-enyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol (PubChem CID 40558940) has the molecular formula C9H13F6NO2 and a molecular weight of 281.20 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[prop-2-enyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-[prop-2-enyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol
PubChem CID40558940
Molecular FormulaC9H13F6NO2
Molecular Weight281.20 g/mol
Exact Mass281.09
IUPAC Name(2S)-1,1,1-trifluoro-3-[prop-2-enyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol
SMILESC=CCN(C[C@H](O)C(F)(F)F)C[C@H](O)C(F)(F)F
InChIInChI=1S/C9H13F6NO2/c1-2-3-16(4-6(17)8(10,11)12)5-7(18)9(13,14)15/h2,6-7,17-18H,1,3-5H2/t6-,7-/m0/s1
InChIKeySNLYGIQVHQRXCK-BQBZGAKWSA-N
XLogP1.32
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 51.32
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)-1,1,1-trifluoro-3-[prop-2-enyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-[prop-2-enyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol (CID 40558940) is (2S)-1,1,1-trifluoro-3-[prop-2-enyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[prop-2-enyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-[prop-2-enyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol is C=CCN(C[C@H](O)C(F)(F)F)C[C@H](O)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-[prop-2-enyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol?
The InChIKey is SNLYGIQVHQRXCK-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H13F6NO2/c1-2-3-16(4-6(17)8(10,11)12)5-7(18)9(13,14)15/h2,6-7,17-18H,1,3-5H2/t6-,7-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-[prop-2-enyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol?
(2S)-1,1,1-trifluoro-3-[prop-2-enyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol has a molecular weight of 281.20 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-[prop-2-enyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol is sourced from PubChem (CID 40558940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).