4-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one

C8H7ClF3NOS — CID 106782539

IUPAC4-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESO=C(CCCCl)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C8H7ClF3NOS/c9-3-1-2-5(14)6-4-13-7(15-6)8(10,11)12/h4H,1-3H2
InChIKeyZNWDFGNJCVTLNU-UHFFFAOYSA-N
MW257.66 g/mol
LogP3.36
Rot. Bonds4

About 4-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one

4-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (PubChem CID 106782539) has the molecular formula C8H7ClF3NOS and a molecular weight of 257.66 g/mol. Its IUPAC name is 4-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.

Molecular Properties

Compound Name4-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
PubChem CID106782539
Molecular FormulaC8H7ClF3NOS
Molecular Weight257.66 g/mol
Exact Mass256.99
IUPAC Name4-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
SMILESO=C(CCCCl)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C8H7ClF3NOS/c9-3-1-2-5(14)6-4-13-7(15-6)8(10,11)12/h4H,1-3H2
InChIKeyZNWDFGNJCVTLNU-UHFFFAOYSA-N
XLogP3.36
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.66
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The IUPAC name of 4-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one (CID 106782539) is 4-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one.
What is the SMILES notation for 4-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The canonical SMILES for 4-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is O=C(CCCCl)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 4-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
The InChIKey is ZNWDFGNJCVTLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NOS/c9-3-1-2-5(14)6-4-13-7(15-6)8(10,11)12/h4H,1-3H2.
What are the key properties of 4-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one?
4-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one has a molecular weight of 257.66 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one is sourced from PubChem (CID 106782539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).