2-aminoacetaldehyde;butan-2-ol;5,5,5-trifluoro-2-(methylamino)-1-(1,3-thiazol-2-yl)pentan-1-ol

C15H28F3N3O3S — CID 176679616

IUPAC2-aminoacetaldehyde;butan-2-ol;5,5,5-trifluoro-2-(methylamino)-1-(1,3-thiazol-2-yl)pentan-1-ol
SMILESCCC(C)O.CNC(CCC(F)(F)F)C(O)c1nccs1.NCC=O
InChIInChI=1S/C9H13F3N2OS.C4H10O.C2H5NO/c1-13-6(2-3-9(10,11)12)7(15)8-14-4-5-16-8;1-3-4(2)5;3-1-2-4/h4-7,13,15H,2-3H2,1H3;4-5H,3H2,1-2H3;2H,1,3H2
InChIKeyZQKOTQZFAVWZLK-UHFFFAOYSA-N
MW387.47 g/mol
LogP2.03
Rot. Bonds7

About 2-aminoacetaldehyde;butan-2-ol;5,5,5-trifluoro-2-(methylamino)-1-(1,3-thiazol-2-yl)pentan-1-ol

2-aminoacetaldehyde;butan-2-ol;5,5,5-trifluoro-2-(methylamino)-1-(1,3-thiazol-2-yl)pentan-1-ol (PubChem CID 176679616) has the molecular formula C15H28F3N3O3S and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-aminoacetaldehyde;butan-2-ol;5,5,5-trifluoro-2-(methylamino)-1-(1,3-thiazol-2-yl)pentan-1-ol.

Molecular Properties

Compound Name2-aminoacetaldehyde;butan-2-ol;5,5,5-trifluoro-2-(methylamino)-1-(1,3-thiazol-2-yl)pentan-1-ol
PubChem CID176679616
Molecular FormulaC15H28F3N3O3S
Molecular Weight387.47 g/mol
Exact Mass387.18
IUPAC Name2-aminoacetaldehyde;butan-2-ol;5,5,5-trifluoro-2-(methylamino)-1-(1,3-thiazol-2-yl)pentan-1-ol
SMILESCCC(C)O.CNC(CCC(F)(F)F)C(O)c1nccs1.NCC=O
InChIInChI=1S/C9H13F3N2OS.C4H10O.C2H5NO/c1-13-6(2-3-9(10,11)12)7(15)8-14-4-5-16-8;1-3-4(2)5;3-1-2-4/h4-7,13,15H,2-3H2,1H3;4-5H,3H2,1-2H3;2H,1,3H2
InChIKeyZQKOTQZFAVWZLK-UHFFFAOYSA-N
XLogP2.03
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetaldehyde;butan-2-ol;5,5,5-trifluoro-2-(methylamino)-1-(1,3-thiazol-2-yl)pentan-1-ol?
The IUPAC name of 2-aminoacetaldehyde;butan-2-ol;5,5,5-trifluoro-2-(methylamino)-1-(1,3-thiazol-2-yl)pentan-1-ol (CID 176679616) is 2-aminoacetaldehyde;butan-2-ol;5,5,5-trifluoro-2-(methylamino)-1-(1,3-thiazol-2-yl)pentan-1-ol.
What is the SMILES notation for 2-aminoacetaldehyde;butan-2-ol;5,5,5-trifluoro-2-(methylamino)-1-(1,3-thiazol-2-yl)pentan-1-ol?
The canonical SMILES for 2-aminoacetaldehyde;butan-2-ol;5,5,5-trifluoro-2-(methylamino)-1-(1,3-thiazol-2-yl)pentan-1-ol is CCC(C)O.CNC(CCC(F)(F)F)C(O)c1nccs1.NCC=O.
What is the InChIKey of 2-aminoacetaldehyde;butan-2-ol;5,5,5-trifluoro-2-(methylamino)-1-(1,3-thiazol-2-yl)pentan-1-ol?
The InChIKey is ZQKOTQZFAVWZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS.C4H10O.C2H5NO/c1-13-6(2-3-9(10,11)12)7(15)8-14-4-5-16-8;1-3-4(2)5;3-1-2-4/h4-7,13,15H,2-3H2,1H3;4-5H,3H2,1-2H3;2H,1,3H2.
What are the key properties of 2-aminoacetaldehyde;butan-2-ol;5,5,5-trifluoro-2-(methylamino)-1-(1,3-thiazol-2-yl)pentan-1-ol?
2-aminoacetaldehyde;butan-2-ol;5,5,5-trifluoro-2-(methylamino)-1-(1,3-thiazol-2-yl)pentan-1-ol has a molecular weight of 387.47 g/mol, XLogP of 2.03, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetaldehyde;butan-2-ol;5,5,5-trifluoro-2-(methylamino)-1-(1,3-thiazol-2-yl)pentan-1-ol is sourced from PubChem (CID 176679616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).