(2Z,4E)-2-methyl-1-[4-(trifluoromethyl)imidazol-1-yl]hepta-2,4-dien-4-ol

C12H15F3N2O — CID 163446409

IUPAC(2Z,4E)-2-methyl-1-[4-(trifluoromethyl)imidazol-1-yl]hepta-2,4-dien-4-ol
SMILESCC/C=C(O)\C=C(\C)Cn1cnc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O/c1-3-4-10(18)5-9(2)6-17-7-11(16-8-17)12(13,14)15/h4-5,7-8,18H,3,6H2,1-2H3/b9-5-,10-4+
InChIKeyBCXAMYKWNLNZGP-LPTSPAKCSA-N
MW260.26 g/mol
LogP3.70
Rot. Bonds4

About (2Z,4E)-2-methyl-1-[4-(trifluoromethyl)imidazol-1-yl]hepta-2,4-dien-4-ol

(2Z,4E)-2-methyl-1-[4-(trifluoromethyl)imidazol-1-yl]hepta-2,4-dien-4-ol (PubChem CID 163446409) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is (2Z,4E)-2-methyl-1-[4-(trifluoromethyl)imidazol-1-yl]hepta-2,4-dien-4-ol.

Molecular Properties

Compound Name(2Z,4E)-2-methyl-1-[4-(trifluoromethyl)imidazol-1-yl]hepta-2,4-dien-4-ol
PubChem CID163446409
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name(2Z,4E)-2-methyl-1-[4-(trifluoromethyl)imidazol-1-yl]hepta-2,4-dien-4-ol
SMILESCC/C=C(O)\C=C(\C)Cn1cnc(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O/c1-3-4-10(18)5-9(2)6-17-7-11(16-8-17)12(13,14)15/h4-5,7-8,18H,3,6H2,1-2H3/b9-5-,10-4+
InChIKeyBCXAMYKWNLNZGP-LPTSPAKCSA-N
XLogP3.70
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-2-methyl-1-[4-(trifluoromethyl)imidazol-1-yl]hepta-2,4-dien-4-ol?
The IUPAC name of (2Z,4E)-2-methyl-1-[4-(trifluoromethyl)imidazol-1-yl]hepta-2,4-dien-4-ol (CID 163446409) is (2Z,4E)-2-methyl-1-[4-(trifluoromethyl)imidazol-1-yl]hepta-2,4-dien-4-ol.
What is the SMILES notation for (2Z,4E)-2-methyl-1-[4-(trifluoromethyl)imidazol-1-yl]hepta-2,4-dien-4-ol?
The canonical SMILES for (2Z,4E)-2-methyl-1-[4-(trifluoromethyl)imidazol-1-yl]hepta-2,4-dien-4-ol is CC/C=C(O)\C=C(\C)Cn1cnc(C(F)(F)F)c1.
What is the InChIKey of (2Z,4E)-2-methyl-1-[4-(trifluoromethyl)imidazol-1-yl]hepta-2,4-dien-4-ol?
The InChIKey is BCXAMYKWNLNZGP-LPTSPAKCSA-N. The full InChI is InChI=1S/C12H15F3N2O/c1-3-4-10(18)5-9(2)6-17-7-11(16-8-17)12(13,14)15/h4-5,7-8,18H,3,6H2,1-2H3/b9-5-,10-4+.
What are the key properties of (2Z,4E)-2-methyl-1-[4-(trifluoromethyl)imidazol-1-yl]hepta-2,4-dien-4-ol?
(2Z,4E)-2-methyl-1-[4-(trifluoromethyl)imidazol-1-yl]hepta-2,4-dien-4-ol has a molecular weight of 260.26 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-2-methyl-1-[4-(trifluoromethyl)imidazol-1-yl]hepta-2,4-dien-4-ol is sourced from PubChem (CID 163446409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).