ethoxy-[2,3,4,5-tetrakis(trifluoromethyl)cyclopenta-2,4-dien-1-ylidene]methanol

C12H6F12O2 — CID 5246928

IUPACethoxy-[2,3,4,5-tetrakis(trifluoromethyl)cyclopenta-2,4-dien-1-ylidene]methanol
SMILESCCOC(O)=C1C(C(F)(F)F)=C(C(F)(F)F)C(C(F)(F)F)=C1C(F)(F)F
InChIInChI=1S/C12H6F12O2/c1-2-26-8(25)3-4(9(13,14)15)6(11(19,20)21)7(12(22,23)24)5(3)10(16,17)18/h25H,2H2,1H3
InChIKeyZSUMBAVDYQTCDB-UHFFFAOYSA-N
MW410.15 g/mol
LogP5.65
Rot. Bonds2

About ethoxy-[2,3,4,5-tetrakis(trifluoromethyl)cyclopenta-2,4-dien-1-ylidene]methanol

ethoxy-[2,3,4,5-tetrakis(trifluoromethyl)cyclopenta-2,4-dien-1-ylidene]methanol (PubChem CID 5246928) has the molecular formula C12H6F12O2 and a molecular weight of 410.15 g/mol. Its IUPAC name is ethoxy-[2,3,4,5-tetrakis(trifluoromethyl)cyclopenta-2,4-dien-1-ylidene]methanol.

Molecular Properties

Compound Nameethoxy-[2,3,4,5-tetrakis(trifluoromethyl)cyclopenta-2,4-dien-1-ylidene]methanol
PubChem CID5246928
Molecular FormulaC12H6F12O2
Molecular Weight410.15 g/mol
Exact Mass410.02
IUPAC Nameethoxy-[2,3,4,5-tetrakis(trifluoromethyl)cyclopenta-2,4-dien-1-ylidene]methanol
SMILESCCOC(O)=C1C(C(F)(F)F)=C(C(F)(F)F)C(C(F)(F)F)=C1C(F)(F)F
InChIInChI=1S/C12H6F12O2/c1-2-26-8(25)3-4(9(13,14)15)6(11(19,20)21)7(12(22,23)24)5(3)10(16,17)18/h25H,2H2,1H3
InChIKeyZSUMBAVDYQTCDB-UHFFFAOYSA-N
XLogP5.65
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.15
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxy-[2,3,4,5-tetrakis(trifluoromethyl)cyclopenta-2,4-dien-1-ylidene]methanol?
The IUPAC name of ethoxy-[2,3,4,5-tetrakis(trifluoromethyl)cyclopenta-2,4-dien-1-ylidene]methanol (CID 5246928) is ethoxy-[2,3,4,5-tetrakis(trifluoromethyl)cyclopenta-2,4-dien-1-ylidene]methanol.
What is the SMILES notation for ethoxy-[2,3,4,5-tetrakis(trifluoromethyl)cyclopenta-2,4-dien-1-ylidene]methanol?
The canonical SMILES for ethoxy-[2,3,4,5-tetrakis(trifluoromethyl)cyclopenta-2,4-dien-1-ylidene]methanol is CCOC(O)=C1C(C(F)(F)F)=C(C(F)(F)F)C(C(F)(F)F)=C1C(F)(F)F.
What is the InChIKey of ethoxy-[2,3,4,5-tetrakis(trifluoromethyl)cyclopenta-2,4-dien-1-ylidene]methanol?
The InChIKey is ZSUMBAVDYQTCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F12O2/c1-2-26-8(25)3-4(9(13,14)15)6(11(19,20)21)7(12(22,23)24)5(3)10(16,17)18/h25H,2H2,1H3.
What are the key properties of ethoxy-[2,3,4,5-tetrakis(trifluoromethyl)cyclopenta-2,4-dien-1-ylidene]methanol?
ethoxy-[2,3,4,5-tetrakis(trifluoromethyl)cyclopenta-2,4-dien-1-ylidene]methanol has a molecular weight of 410.15 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[2,3,4,5-tetrakis(trifluoromethyl)cyclopenta-2,4-dien-1-ylidene]methanol is sourced from PubChem (CID 5246928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).