4,4,4-trifluoro-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one

C11H13F3N2OS — CID 90653836

IUPAC4,4,4-trifluoro-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCCC1c1nccs1
InChIInChI=1S/C11H13F3N2OS/c12-11(13,14)4-3-9(17)16-6-1-2-8(16)10-15-5-7-18-10/h5,7-8H,1-4,6H2
InChIKeyNKZNUUXSIYPYRC-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.15
Rot. Bonds3

About 4,4,4-trifluoro-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one

4,4,4-trifluoro-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 90653836) has the molecular formula C11H13F3N2OS and a molecular weight of 278.30 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID90653836
Molecular FormulaC11H13F3N2OS
Molecular Weight278.30 g/mol
Exact Mass278.07
IUPAC Name4,4,4-trifluoro-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCCC1c1nccs1
InChIInChI=1S/C11H13F3N2OS/c12-11(13,14)4-3-9(17)16-6-1-2-8(16)10-15-5-7-18-10/h5,7-8H,1-4,6H2
InChIKeyNKZNUUXSIYPYRC-UHFFFAOYSA-N
XLogP3.15
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(1,3-Thiazol-2-yl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 121528137
3,3,3-trifluoro-N-propan-2-yl-N-[2-(1,3-thiazol-2-yl)ethyl]propanamide
CID 122160091
(2S)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 164628606
(5R)-5-[(2-fluoroethylamino)methyl]-1-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pyrrolidin-2-one
CID 141078119
3-(1,3-Thiazol-2-ylmethyl)-5-(trifluoromethyl)pyrrolidin-2-one
CID 177757175
(5R)-5-(1,3-thiazol-3-ium-3-ylmethyl)pyrrolidin-2-one
CID 138966385
2-[1-(1,3-thiazol-2-yl)propylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 64481598
N-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 64481722
2,2,2-trifluoro-N-[1-(1,3-thiazol-2-yl)propyl]acetamide
CID 64590747
1-[2-(1,3-Thiazol-2-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethylamino)propan-1-one
CID 72134044
1-{2-oxo-2-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]ethyl}-3-(trifluoromethyl)pyridin-2(1H)-one
CID 72839837
N-[1-(1,3-thiazol-2-yl)propyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78997367

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one (CID 90653836) is 4,4,4-trifluoro-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one is O=C(CCC(F)(F)F)N1CCCC1c1nccs1.
What is the InChIKey of 4,4,4-trifluoro-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is NKZNUUXSIYPYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2OS/c12-11(13,14)4-3-9(17)16-6-1-2-8(16)10-15-5-7-18-10/h5,7-8H,1-4,6H2.
What are the key properties of 4,4,4-trifluoro-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one?
4,4,4-trifluoro-1-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 278.30 g/mol, XLogP of 3.15, 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-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 90653836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).