1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol

C9H12F3NO2S — CID 103147379

IUPAC1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
SMILESOC(CCOCC(F)(F)F)Cc1cncs1
InChIInChI=1S/C9H12F3NO2S/c10-9(11,12)5-15-2-1-7(14)3-8-4-13-6-16-8/h4,6-7,14H,1-3,5H2
InChIKeyNYQNGGIFXTXVJA-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.02
Rot. Bonds6

About 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol

1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol (PubChem CID 103147379) has the molecular formula C9H12F3NO2S and a molecular weight of 255.26 g/mol. Its IUPAC name is 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol.

Molecular Properties

Compound Name1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
PubChem CID103147379
Molecular FormulaC9H12F3NO2S
Molecular Weight255.26 g/mol
Exact Mass255.05
IUPAC Name1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
SMILESOC(CCOCC(F)(F)F)Cc1cncs1
InChIInChI=1S/C9H12F3NO2S/c10-9(11,12)5-15-2-1-7(14)3-8-4-13-6-16-8/h4,6-7,14H,1-3,5H2
InChIKeyNYQNGGIFXTXVJA-UHFFFAOYSA-N
XLogP2.02
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
The IUPAC name of 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol (CID 103147379) is 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol.
What is the SMILES notation for 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
The canonical SMILES for 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol is OC(CCOCC(F)(F)F)Cc1cncs1.
What is the InChIKey of 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
The InChIKey is NYQNGGIFXTXVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO2S/c10-9(11,12)5-15-2-1-7(14)3-8-4-13-6-16-8/h4,6-7,14H,1-3,5H2.
What are the key properties of 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol?
1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol has a molecular weight of 255.26 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-ol is sourced from PubChem (CID 103147379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).