3-propan-2-yloxy-4-(trifluoromethyl)cyclobut-3-ene-1,2-dione

C8H7F3O3 — CID 132513858

IUPAC3-propan-2-yloxy-4-(trifluoromethyl)cyclobut-3-ene-1,2-dione
SMILESCC(C)Oc1c(C(F)(F)F)c(=O)c1=O
InChIInChI=1S/C8H7F3O3/c1-3(2)14-7-4(8(9,10)11)5(12)6(7)13/h3H,1-2H3
InChIKeyZSJJLVPIDDDTJO-UHFFFAOYSA-N
MW208.13 g/mol
LogP1.09
Rot. Bonds2

About 3-propan-2-yloxy-4-(trifluoromethyl)cyclobut-3-ene-1,2-dione

3-propan-2-yloxy-4-(trifluoromethyl)cyclobut-3-ene-1,2-dione (PubChem CID 132513858) has the molecular formula C8H7F3O3 and a molecular weight of 208.13 g/mol. Its IUPAC name is 3-propan-2-yloxy-4-(trifluoromethyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-propan-2-yloxy-4-(trifluoromethyl)cyclobut-3-ene-1,2-dione
PubChem CID132513858
Molecular FormulaC8H7F3O3
Molecular Weight208.13 g/mol
Exact Mass208.03
IUPAC Name3-propan-2-yloxy-4-(trifluoromethyl)cyclobut-3-ene-1,2-dione
SMILESCC(C)Oc1c(C(F)(F)F)c(=O)c1=O
InChIInChI=1S/C8H7F3O3/c1-3(2)14-7-4(8(9,10)11)5(12)6(7)13/h3H,1-2H3
InChIKeyZSJJLVPIDDDTJO-UHFFFAOYSA-N
XLogP1.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.13
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Ethoxy-4-methylcyclobut-3-ene-1,2-dione
CID 12614357
3-Isopropoxy-4-methyl-3-cyclobutene-1,2-dione
CID 10820771
3-Ethyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 11321188
3-Butoxy-4-methylcyclobut-3-ene-1,2-dione
CID 12614358
3-Propan-2-yloxy-4-(trideuteriomethyl)cyclobut-3-ene-1,2-dione
CID 101196670
3-(Deuteriomethyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 101196672

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxy-4-(trifluoromethyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-propan-2-yloxy-4-(trifluoromethyl)cyclobut-3-ene-1,2-dione (CID 132513858) is 3-propan-2-yloxy-4-(trifluoromethyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-propan-2-yloxy-4-(trifluoromethyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-propan-2-yloxy-4-(trifluoromethyl)cyclobut-3-ene-1,2-dione is CC(C)Oc1c(C(F)(F)F)c(=O)c1=O.
What is the InChIKey of 3-propan-2-yloxy-4-(trifluoromethyl)cyclobut-3-ene-1,2-dione?
The InChIKey is ZSJJLVPIDDDTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3O3/c1-3(2)14-7-4(8(9,10)11)5(12)6(7)13/h3H,1-2H3.
What are the key properties of 3-propan-2-yloxy-4-(trifluoromethyl)cyclobut-3-ene-1,2-dione?
3-propan-2-yloxy-4-(trifluoromethyl)cyclobut-3-ene-1,2-dione has a molecular weight of 208.13 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxy-4-(trifluoromethyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 132513858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).