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

C8H8F3NOS — CID 112642419

IUPAC5,5,5-trifluoro-1-(1,3-thiazol-5-yl)pentan-2-one
SMILESO=C(CCC(F)(F)F)Cc1cncs1
InChIInChI=1S/C8H8F3NOS/c9-8(10,11)2-1-6(13)3-7-4-12-5-14-7/h4-5H,1-3H2
InChIKeyKTMSCGZGHHRMTG-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.60
Rot. Bonds4

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

5,5,5-trifluoro-1-(1,3-thiazol-5-yl)pentan-2-one (PubChem CID 112642419) has the molecular formula C8H8F3NOS and a molecular weight of 223.22 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-(1,3-thiazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-(1,3-thiazol-5-yl)pentan-2-one
PubChem CID112642419
Molecular FormulaC8H8F3NOS
Molecular Weight223.22 g/mol
Exact Mass223.03
IUPAC Name5,5,5-trifluoro-1-(1,3-thiazol-5-yl)pentan-2-one
SMILESO=C(CCC(F)(F)F)Cc1cncs1
InChIInChI=1S/C8H8F3NOS/c9-8(10,11)2-1-6(13)3-7-4-12-5-14-7/h4-5H,1-3H2
InChIKeyKTMSCGZGHHRMTG-UHFFFAOYSA-N
XLogP2.60
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]cyclopentan-1-one
CID 106784117
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
2-[5-(7,7,7-Trifluoroheptyl)-1,3-thiazol-2-yl]acetaldehyde
CID 117720203
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
1-(2,2,3,3-Tetrafluoropropoxy)-3-(1,3-thiazol-5-yl)propan-2-one
CID 103473773

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-(1,3-thiazol-5-yl)pentan-2-one?
The IUPAC name of 5,5,5-trifluoro-1-(1,3-thiazol-5-yl)pentan-2-one (CID 112642419) is 5,5,5-trifluoro-1-(1,3-thiazol-5-yl)pentan-2-one.
What is the SMILES notation for 5,5,5-trifluoro-1-(1,3-thiazol-5-yl)pentan-2-one?
The canonical SMILES for 5,5,5-trifluoro-1-(1,3-thiazol-5-yl)pentan-2-one is O=C(CCC(F)(F)F)Cc1cncs1.
What is the InChIKey of 5,5,5-trifluoro-1-(1,3-thiazol-5-yl)pentan-2-one?
The InChIKey is KTMSCGZGHHRMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NOS/c9-8(10,11)2-1-6(13)3-7-4-12-5-14-7/h4-5H,1-3H2.
What are the key properties of 5,5,5-trifluoro-1-(1,3-thiazol-5-yl)pentan-2-one?
5,5,5-trifluoro-1-(1,3-thiazol-5-yl)pentan-2-one has a molecular weight of 223.22 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-(1,3-thiazol-5-yl)pentan-2-one is sourced from PubChem (CID 112642419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).