(2S)-1,1,1-trifluoro-3-[thiophen-2-ylmethyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol

C11H13F6NO2S — CID 40562154

IUPAC(2S)-1,1,1-trifluoro-3-[thiophen-2-ylmethyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol
SMILESO[C@@H](CN(Cc1cccs1)C[C@H](O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H13F6NO2S/c12-10(13,14)8(19)5-18(4-7-2-1-3-21-7)6-9(20)11(15,16)17/h1-3,8-9,19-20H,4-6H2/t8-,9-/m0/s1
InChIKeyBYTZSGCYBPMHOF-IUCAKERBSA-N
MW337.29 g/mol
LogP2.40
Rot. Bonds6

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

(2S)-1,1,1-trifluoro-3-[thiophen-2-ylmethyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol (PubChem CID 40562154) has the molecular formula C11H13F6NO2S and a molecular weight of 337.29 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-3-[thiophen-2-ylmethyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-3-[thiophen-2-ylmethyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol
PubChem CID40562154
Molecular FormulaC11H13F6NO2S
Molecular Weight337.29 g/mol
Exact Mass337.06
IUPAC Name(2S)-1,1,1-trifluoro-3-[thiophen-2-ylmethyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol
SMILESO[C@@H](CN(Cc1cccs1)C[C@H](O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H13F6NO2S/c12-10(13,14)8(19)5-18(4-7-2-1-3-21-7)6-9(20)11(15,16)17/h1-3,8-9,19-20H,4-6H2/t8-,9-/m0/s1
InChIKeyBYTZSGCYBPMHOF-IUCAKERBSA-N
XLogP2.40
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-3-[thiophen-2-ylmethyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-3-[thiophen-2-ylmethyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol (CID 40562154) is (2S)-1,1,1-trifluoro-3-[thiophen-2-ylmethyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-3-[thiophen-2-ylmethyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-3-[thiophen-2-ylmethyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol is O[C@@H](CN(Cc1cccs1)C[C@H](O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-3-[thiophen-2-ylmethyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol?
The InChIKey is BYTZSGCYBPMHOF-IUCAKERBSA-N. The full InChI is InChI=1S/C11H13F6NO2S/c12-10(13,14)8(19)5-18(4-7-2-1-3-21-7)6-9(20)11(15,16)17/h1-3,8-9,19-20H,4-6H2/t8-,9-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-3-[thiophen-2-ylmethyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol?
(2S)-1,1,1-trifluoro-3-[thiophen-2-ylmethyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol has a molecular weight of 337.29 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-3-[thiophen-2-ylmethyl-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]amino]propan-2-ol is sourced from PubChem (CID 40562154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).