(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one

C9H6F6N2O2 — CID 135666763

IUPAC(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one
SMILESCn1ccnc1/C(C(=O)C(F)(F)F)=C(/O)C(F)(F)F
InChIInChI=1S/C9H6F6N2O2/c1-17-3-2-16-7(17)4(5(18)8(10,11)12)6(19)9(13,14)15/h2-3,18H,1H3/b5-4+
InChIKeyMJUCEYKRZFXGCM-SNAWJCMRSA-N
MW288.15 g/mol
LogP2.38
Rot. Bonds2

About (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one

(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one (PubChem CID 135666763) has the molecular formula C9H6F6N2O2 and a molecular weight of 288.15 g/mol. Its IUPAC name is (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one
PubChem CID135666763
Molecular FormulaC9H6F6N2O2
Molecular Weight288.15 g/mol
Exact Mass288.03
IUPAC Name(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one
SMILESCn1ccnc1/C(C(=O)C(F)(F)F)=C(/O)C(F)(F)F
InChIInChI=1S/C9H6F6N2O2/c1-17-3-2-16-7(17)4(5(18)8(10,11)12)6(19)9(13,14)15/h2-3,18H,1H3/b5-4+
InChIKeyMJUCEYKRZFXGCM-SNAWJCMRSA-N
XLogP2.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;platinum
CID 58517613
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;10H-imidazo[2,1-a]isoquinolin-10-ide;iridium
CID 58517871
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;1-methyl-2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)imidazole
CID 59005766
1,1,1,5,5,5-Hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one
CID 158801707
1-(1-Methylimidazol-2-yl)-2-(trifluoromethyl)prop-2-en-1-one
CID 130564753
(E)-4-hydroxy-3-(1H-imidazol-2-yl)pent-3-en-2-one
CID 136145373
4-hydroxy-3-(1H-imidazol-2-yl)pent-3-en-2-one
CID 173486140
4-Methyl-1-(1-propylimidazol-2-yl)pent-3-en-2-one
CID 103455456
4-Methyl-1-(1-methylimidazol-2-yl)pent-3-en-2-one
CID 103455585
1-(1-Ethylimidazol-2-yl)-4-methylpent-3-en-2-one
CID 103455586
(Z)-4-(1-methylimidazol-2-yl)pent-3-en-2-one
CID 131359263
(Z)-4-hydroxy-3-(1H-imidazol-2-yl)pent-3-en-2-one
CID 135731652

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one?
The IUPAC name of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one (CID 135666763) is (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one?
The canonical SMILES for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one is Cn1ccnc1/C(C(=O)C(F)(F)F)=C(/O)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one?
The InChIKey is MJUCEYKRZFXGCM-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H6F6N2O2/c1-17-3-2-16-7(17)4(5(18)8(10,11)12)6(19)9(13,14)15/h2-3,18H,1H3/b5-4+.
What are the key properties of (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one?
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one has a molecular weight of 288.15 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1,5,5,5-hexafluoro-4-hydroxy-3-(1-methylimidazol-2-yl)pent-3-en-2-one is sourced from PubChem (CID 135666763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).