4,4,4-trifluoro-1-[3-methyl-4-(1,3-thiazol-4-yl)phenyl]butane-1,3-dione

C14H10F3NO2S — CID 22313821

IUPAC4,4,4-trifluoro-1-[3-methyl-4-(1,3-thiazol-4-yl)phenyl]butane-1,3-dione
SMILESCc1cc(C(=O)CC(=O)C(F)(F)F)ccc1-c1cscn1
InChIInChI=1S/C14H10F3NO2S/c1-8-4-9(12(19)5-13(20)14(15,16)17)2-3-10(8)11-6-21-7-18-11/h2-4,6-7H,5H2,1H3
InChIKeyMOOVYMYOZLXPHR-UHFFFAOYSA-N
MW313.30 g/mol
LogP3.82
Rot. Bonds4

About 4,4,4-trifluoro-1-[3-methyl-4-(1,3-thiazol-4-yl)phenyl]butane-1,3-dione

4,4,4-trifluoro-1-[3-methyl-4-(1,3-thiazol-4-yl)phenyl]butane-1,3-dione (PubChem CID 22313821) has the molecular formula C14H10F3NO2S and a molecular weight of 313.30 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[3-methyl-4-(1,3-thiazol-4-yl)phenyl]butane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[3-methyl-4-(1,3-thiazol-4-yl)phenyl]butane-1,3-dione
PubChem CID22313821
Molecular FormulaC14H10F3NO2S
Molecular Weight313.30 g/mol
Exact Mass313.04
IUPAC Name4,4,4-trifluoro-1-[3-methyl-4-(1,3-thiazol-4-yl)phenyl]butane-1,3-dione
SMILESCc1cc(C(=O)CC(=O)C(F)(F)F)ccc1-c1cscn1
InChIInChI=1S/C14H10F3NO2S/c1-8-4-9(12(19)5-13(20)14(15,16)17)2-3-10(8)11-6-21-7-18-11/h2-4,6-7H,5H2,1H3
InChIKeyMOOVYMYOZLXPHR-UHFFFAOYSA-N
XLogP3.82
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[3-methyl-4-(1,3-thiazol-4-yl)phenyl]butane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-1-[3-methyl-4-(1,3-thiazol-4-yl)phenyl]butane-1,3-dione (CID 22313821) is 4,4,4-trifluoro-1-[3-methyl-4-(1,3-thiazol-4-yl)phenyl]butane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-[3-methyl-4-(1,3-thiazol-4-yl)phenyl]butane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-1-[3-methyl-4-(1,3-thiazol-4-yl)phenyl]butane-1,3-dione is Cc1cc(C(=O)CC(=O)C(F)(F)F)ccc1-c1cscn1.
What is the InChIKey of 4,4,4-trifluoro-1-[3-methyl-4-(1,3-thiazol-4-yl)phenyl]butane-1,3-dione?
The InChIKey is MOOVYMYOZLXPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO2S/c1-8-4-9(12(19)5-13(20)14(15,16)17)2-3-10(8)11-6-21-7-18-11/h2-4,6-7H,5H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[3-methyl-4-(1,3-thiazol-4-yl)phenyl]butane-1,3-dione?
4,4,4-trifluoro-1-[3-methyl-4-(1,3-thiazol-4-yl)phenyl]butane-1,3-dione has a molecular weight of 313.30 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[3-methyl-4-(1,3-thiazol-4-yl)phenyl]butane-1,3-dione is sourced from PubChem (CID 22313821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).