3-butoxy-4-(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione

C12H15F3O4 — CID 170215595

IUPAC3-butoxy-4-(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(OCCCC(F)(F)F)c(=O)c1=O
InChIInChI=1S/C12H15F3O4/c1-2-3-6-18-10-8(16)9(17)11(10)19-7-4-5-12(13,14)15/h2-7H2,1H3
InChIKeyXNMUFOPQRMWOPW-UHFFFAOYSA-N
MW280.24 g/mol
LogP2.18
Rot. Bonds8

About 3-butoxy-4-(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione

3-butoxy-4-(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione (PubChem CID 170215595) has the molecular formula C12H15F3O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is 3-butoxy-4-(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-butoxy-4-(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione
PubChem CID170215595
Molecular FormulaC12H15F3O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Name3-butoxy-4-(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(OCCCC(F)(F)F)c(=O)c1=O
InChIInChI=1S/C12H15F3O4/c1-2-3-6-18-10-8(16)9(17)11(10)19-7-4-5-12(13,14)15/h2-7H2,1H3
InChIKeyXNMUFOPQRMWOPW-UHFFFAOYSA-N
XLogP2.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-butoxy-4-(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione (CID 170215595) is 3-butoxy-4-(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-butoxy-4-(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-butoxy-4-(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione is CCCCOc1c(OCCCC(F)(F)F)c(=O)c1=O.
What is the InChIKey of 3-butoxy-4-(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione?
The InChIKey is XNMUFOPQRMWOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O4/c1-2-3-6-18-10-8(16)9(17)11(10)19-7-4-5-12(13,14)15/h2-7H2,1H3.
What are the key properties of 3-butoxy-4-(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione?
3-butoxy-4-(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione has a molecular weight of 280.24 g/mol, XLogP of 2.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-(4,4,4-trifluorobutoxy)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 170215595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).