4,4,4-trifluoro-2-(8-hydroxyquinolin-4-yl)-1-thiophen-2-ylbutane-1,3-dione

C17H10F3NO3S — CID 70600761

IUPAC4,4,4-trifluoro-2-(8-hydroxyquinolin-4-yl)-1-thiophen-2-ylbutane-1,3-dione
SMILESO=C(c1cccs1)C(C(=O)C(F)(F)F)c1ccnc2c(O)cccc12
InChIInChI=1S/C17H10F3NO3S/c18-17(19,20)16(24)13(15(23)12-5-2-8-25-12)9-6-7-21-14-10(9)3-1-4-11(14)22/h1-8,13,22H
InChIKeyDXSWNLDPMGYSDA-UHFFFAOYSA-N
MW365.33 g/mol
LogP4.10
Rot. Bonds4

About 4,4,4-trifluoro-2-(8-hydroxyquinolin-4-yl)-1-thiophen-2-ylbutane-1,3-dione

4,4,4-trifluoro-2-(8-hydroxyquinolin-4-yl)-1-thiophen-2-ylbutane-1,3-dione (PubChem CID 70600761) has the molecular formula C17H10F3NO3S and a molecular weight of 365.33 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-(8-hydroxyquinolin-4-yl)-1-thiophen-2-ylbutane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-2-(8-hydroxyquinolin-4-yl)-1-thiophen-2-ylbutane-1,3-dione
PubChem CID70600761
Molecular FormulaC17H10F3NO3S
Molecular Weight365.33 g/mol
Exact Mass365.03
IUPAC Name4,4,4-trifluoro-2-(8-hydroxyquinolin-4-yl)-1-thiophen-2-ylbutane-1,3-dione
SMILESO=C(c1cccs1)C(C(=O)C(F)(F)F)c1ccnc2c(O)cccc12
InChIInChI=1S/C17H10F3NO3S/c18-17(19,20)16(24)13(15(23)12-5-2-8-25-12)9-6-7-21-14-10(9)3-1-4-11(14)22/h1-8,13,22H
InChIKeyDXSWNLDPMGYSDA-UHFFFAOYSA-N
XLogP4.10
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.33
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-2-(8-hydroxyquinolin-4-yl)-1-thiophen-2-ylbutane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-2-(8-hydroxyquinolin-4-yl)-1-thiophen-2-ylbutane-1,3-dione (CID 70600761) is 4,4,4-trifluoro-2-(8-hydroxyquinolin-4-yl)-1-thiophen-2-ylbutane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-2-(8-hydroxyquinolin-4-yl)-1-thiophen-2-ylbutane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-2-(8-hydroxyquinolin-4-yl)-1-thiophen-2-ylbutane-1,3-dione is O=C(c1cccs1)C(C(=O)C(F)(F)F)c1ccnc2c(O)cccc12.
What is the InChIKey of 4,4,4-trifluoro-2-(8-hydroxyquinolin-4-yl)-1-thiophen-2-ylbutane-1,3-dione?
The InChIKey is DXSWNLDPMGYSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO3S/c18-17(19,20)16(24)13(15(23)12-5-2-8-25-12)9-6-7-21-14-10(9)3-1-4-11(14)22/h1-8,13,22H.
What are the key properties of 4,4,4-trifluoro-2-(8-hydroxyquinolin-4-yl)-1-thiophen-2-ylbutane-1,3-dione?
4,4,4-trifluoro-2-(8-hydroxyquinolin-4-yl)-1-thiophen-2-ylbutane-1,3-dione has a molecular weight of 365.33 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-(8-hydroxyquinolin-4-yl)-1-thiophen-2-ylbutane-1,3-dione is sourced from PubChem (CID 70600761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).