4,4,4-trifluoro-1-(1,3-thiazol-5-yl)butan-2-one

C7H6F3NOS — CID 112642257

IUPAC4,4,4-trifluoro-1-(1,3-thiazol-5-yl)butan-2-one
SMILESO=C(Cc1cncs1)CC(F)(F)F
InChIInChI=1S/C7H6F3NOS/c8-7(9,10)2-5(12)1-6-3-11-4-13-6/h3-4H,1-2H2
InChIKeyNUGFRVOJMJLQMG-UHFFFAOYSA-N
MW209.19 g/mol
LogP2.21
Rot. Bonds3

About 4,4,4-trifluoro-1-(1,3-thiazol-5-yl)butan-2-one

4,4,4-trifluoro-1-(1,3-thiazol-5-yl)butan-2-one (PubChem CID 112642257) has the molecular formula C7H6F3NOS and a molecular weight of 209.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1,3-thiazol-5-yl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1,3-thiazol-5-yl)butan-2-one
PubChem CID112642257
Molecular FormulaC7H6F3NOS
Molecular Weight209.19 g/mol
Exact Mass209.01
IUPAC Name4,4,4-trifluoro-1-(1,3-thiazol-5-yl)butan-2-one
SMILESO=C(Cc1cncs1)CC(F)(F)F
InChIInChI=1S/C7H6F3NOS/c8-7(9,10)2-5(12)1-6-3-11-4-13-6/h3-4H,1-2H2
InChIKeyNUGFRVOJMJLQMG-UHFFFAOYSA-N
XLogP2.21
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,4,4-trifluoro-1-(1,3-thiazol-5-yl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]acetaldehyde
CID 106784054
2,2,2-Trifluoro-1-[5-(7,7,7-trifluoroheptyl)-1,3-thiazol-2-yl]ethanone
CID 117719632
5-(7,7,7-Trifluoroheptyl)-1,3-thiazole
CID 117719633
2,2,2-Trifluoro-1-(5-heptyl-1,3-thiazol-2-yl)ethanone
CID 117719686
1-[5-(7,7,7-Trifluoroheptyl)-1,3-thiazol-2-yl]ethanone
CID 117720202
5-(1,1-Difluoropropyl)-1,3-thiazole
CID 156707818
Trifluoromethyl 3-(1,3-thiazol-5-yl)propanoate
CID 174754472
4,4,4-Trifluoro-1-(1,3-thiazol-5-yl)butan-1-one
CID 80477340
1-(1,3-Thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146912
4-(2,2-Difluoroethoxy)-1-(1,3-thiazol-5-yl)butan-2-one
CID 103147227
1-(1,3-Thiazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103214343
4,4,4-Trifluoro-1-(1,3-thiazol-5-yl)-3-(trifluoromethyl)butan-2-one
CID 103311562

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1,3-thiazol-5-yl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-(1,3-thiazol-5-yl)butan-2-one (CID 112642257) is 4,4,4-trifluoro-1-(1,3-thiazol-5-yl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(1,3-thiazol-5-yl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-(1,3-thiazol-5-yl)butan-2-one is O=C(Cc1cncs1)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(1,3-thiazol-5-yl)butan-2-one?
The InChIKey is NUGFRVOJMJLQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NOS/c8-7(9,10)2-5(12)1-6-3-11-4-13-6/h3-4H,1-2H2.
What are the key properties of 4,4,4-trifluoro-1-(1,3-thiazol-5-yl)butan-2-one?
4,4,4-trifluoro-1-(1,3-thiazol-5-yl)butan-2-one has a molecular weight of 209.19 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1,3-thiazol-5-yl)butan-2-one is sourced from PubChem (CID 112642257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).