(2Z,4Z)-6,6,6-trifluoro-5-hydroxy-2-(5-methyl-1H-imidazol-2-yl)hexa-2,4-dienenitrile

C10H8F3N3O — CID 137316157

IUPAC(2Z,4Z)-6,6,6-trifluoro-5-hydroxy-2-(5-methyl-1H-imidazol-2-yl)hexa-2,4-dienenitrile
SMILESCc1cnc(/C(C#N)=C\C=C(/O)C(F)(F)F)[nH]1
InChIInChI=1S/C10H8F3N3O/c1-6-5-15-9(16-6)7(4-14)2-3-8(17)10(11,12)13/h2-3,5,17H,1H3,(H,15,16)/b7-2-,8-3-
InChIKeyRHRGEETYBWIGBV-ZXCOBTLNSA-N
MW243.19 g/mol
LogP2.63
Rot. Bonds2

About (2Z,4Z)-6,6,6-trifluoro-5-hydroxy-2-(5-methyl-1H-imidazol-2-yl)hexa-2,4-dienenitrile

(2Z,4Z)-6,6,6-trifluoro-5-hydroxy-2-(5-methyl-1H-imidazol-2-yl)hexa-2,4-dienenitrile (PubChem CID 137316157) has the molecular formula C10H8F3N3O and a molecular weight of 243.19 g/mol. Its IUPAC name is (2Z,4Z)-6,6,6-trifluoro-5-hydroxy-2-(5-methyl-1H-imidazol-2-yl)hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4Z)-6,6,6-trifluoro-5-hydroxy-2-(5-methyl-1H-imidazol-2-yl)hexa-2,4-dienenitrile
PubChem CID137316157
Molecular FormulaC10H8F3N3O
Molecular Weight243.19 g/mol
Exact Mass243.06
IUPAC Name(2Z,4Z)-6,6,6-trifluoro-5-hydroxy-2-(5-methyl-1H-imidazol-2-yl)hexa-2,4-dienenitrile
SMILESCc1cnc(/C(C#N)=C\C=C(/O)C(F)(F)F)[nH]1
InChIInChI=1S/C10H8F3N3O/c1-6-5-15-9(16-6)7(4-14)2-3-8(17)10(11,12)13/h2-3,5,17H,1H3,(H,15,16)/b7-2-,8-3-
InChIKeyRHRGEETYBWIGBV-ZXCOBTLNSA-N
XLogP2.63
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-6,6,6-trifluoro-5-hydroxy-2-(5-methyl-1H-imidazol-2-yl)hexa-2,4-dienenitrile?
The IUPAC name of (2Z,4Z)-6,6,6-trifluoro-5-hydroxy-2-(5-methyl-1H-imidazol-2-yl)hexa-2,4-dienenitrile (CID 137316157) is (2Z,4Z)-6,6,6-trifluoro-5-hydroxy-2-(5-methyl-1H-imidazol-2-yl)hexa-2,4-dienenitrile.
What is the SMILES notation for (2Z,4Z)-6,6,6-trifluoro-5-hydroxy-2-(5-methyl-1H-imidazol-2-yl)hexa-2,4-dienenitrile?
The canonical SMILES for (2Z,4Z)-6,6,6-trifluoro-5-hydroxy-2-(5-methyl-1H-imidazol-2-yl)hexa-2,4-dienenitrile is Cc1cnc(/C(C#N)=C\C=C(/O)C(F)(F)F)[nH]1.
What is the InChIKey of (2Z,4Z)-6,6,6-trifluoro-5-hydroxy-2-(5-methyl-1H-imidazol-2-yl)hexa-2,4-dienenitrile?
The InChIKey is RHRGEETYBWIGBV-ZXCOBTLNSA-N. The full InChI is InChI=1S/C10H8F3N3O/c1-6-5-15-9(16-6)7(4-14)2-3-8(17)10(11,12)13/h2-3,5,17H,1H3,(H,15,16)/b7-2-,8-3-.
What are the key properties of (2Z,4Z)-6,6,6-trifluoro-5-hydroxy-2-(5-methyl-1H-imidazol-2-yl)hexa-2,4-dienenitrile?
(2Z,4Z)-6,6,6-trifluoro-5-hydroxy-2-(5-methyl-1H-imidazol-2-yl)hexa-2,4-dienenitrile has a molecular weight of 243.19 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-6,6,6-trifluoro-5-hydroxy-2-(5-methyl-1H-imidazol-2-yl)hexa-2,4-dienenitrile is sourced from PubChem (CID 137316157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).