2,2,2-trifluoro-1-[(3Z)-2-hydroxy-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexen-1-yl]ethanone

C10H8F6O3 — CID 15965016

IUPAC2,2,2-trifluoro-1-[(3Z)-2-hydroxy-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexen-1-yl]ethanone
SMILESO=C(C1=C(O)/C(=C(\O)C(F)(F)F)CCC1)C(F)(F)F
InChIInChI=1S/C10H8F6O3/c11-9(12,13)7(18)4-2-1-3-5(6(4)17)8(19)10(14,15)16/h17-18H,1-3H2/b7-4-
InChIKeyWWSOHRHPYMGFSB-DAXSKMNVSA-N
MW290.16 g/mol
LogP3.49
Rot. Bonds1

About 2,2,2-trifluoro-1-[(3Z)-2-hydroxy-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexen-1-yl]ethanone

2,2,2-trifluoro-1-[(3Z)-2-hydroxy-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexen-1-yl]ethanone (PubChem CID 15965016) has the molecular formula C10H8F6O3 and a molecular weight of 290.16 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(3Z)-2-hydroxy-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexen-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(3Z)-2-hydroxy-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexen-1-yl]ethanone
PubChem CID15965016
Molecular FormulaC10H8F6O3
Molecular Weight290.16 g/mol
Exact Mass290.04
IUPAC Name2,2,2-trifluoro-1-[(3Z)-2-hydroxy-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexen-1-yl]ethanone
SMILESO=C(C1=C(O)/C(=C(\O)C(F)(F)F)CCC1)C(F)(F)F
InChIInChI=1S/C10H8F6O3/c11-9(12,13)7(18)4-2-1-3-5(6(4)17)8(19)10(14,15)16/h17-18H,1-3H2/b7-4-
InChIKeyWWSOHRHPYMGFSB-DAXSKMNVSA-N
XLogP3.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,2,2-trifluoro-1-[(3Z)-2-hydroxy-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexen-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(3Z)-2-hydroxy-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexen-1-yl]ethanone (CID 15965016) is 2,2,2-trifluoro-1-[(3Z)-2-hydroxy-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexen-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(3Z)-2-hydroxy-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexen-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(3Z)-2-hydroxy-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexen-1-yl]ethanone is O=C(C1=C(O)/C(=C(\O)C(F)(F)F)CCC1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(3Z)-2-hydroxy-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexen-1-yl]ethanone?
The InChIKey is WWSOHRHPYMGFSB-DAXSKMNVSA-N. The full InChI is InChI=1S/C10H8F6O3/c11-9(12,13)7(18)4-2-1-3-5(6(4)17)8(19)10(14,15)16/h17-18H,1-3H2/b7-4-.
What are the key properties of 2,2,2-trifluoro-1-[(3Z)-2-hydroxy-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexen-1-yl]ethanone?
2,2,2-trifluoro-1-[(3Z)-2-hydroxy-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexen-1-yl]ethanone has a molecular weight of 290.16 g/mol, XLogP of 3.49, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(3Z)-2-hydroxy-3-(2,2,2-trifluoro-1-hydroxyethylidene)cyclohexen-1-yl]ethanone is sourced from PubChem (CID 15965016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).