1-[(2E)-penta-2,4-dien-2-yl]-4-(trifluoromethyl)imidazole

C9H9F3N2 — CID 171623898

IUPAC1-[(2E)-penta-2,4-dien-2-yl]-4-(trifluoromethyl)imidazole
SMILESC=C/C=C(\C)n1cnc(C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2/c1-3-4-7(2)14-5-8(13-6-14)9(10,11)12/h3-6H,1H2,2H3/b7-4+
InChIKeyBJSFERBKEFEPIS-QPJJXVBHSA-N
MW202.18 g/mol
LogP2.95
Rot. Bonds2

About 1-[(2E)-penta-2,4-dien-2-yl]-4-(trifluoromethyl)imidazole

1-[(2E)-penta-2,4-dien-2-yl]-4-(trifluoromethyl)imidazole (PubChem CID 171623898) has the molecular formula C9H9F3N2 and a molecular weight of 202.18 g/mol. Its IUPAC name is 1-[(2E)-penta-2,4-dien-2-yl]-4-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name1-[(2E)-penta-2,4-dien-2-yl]-4-(trifluoromethyl)imidazole
PubChem CID171623898
Molecular FormulaC9H9F3N2
Molecular Weight202.18 g/mol
Exact Mass202.07
IUPAC Name1-[(2E)-penta-2,4-dien-2-yl]-4-(trifluoromethyl)imidazole
SMILESC=C/C=C(\C)n1cnc(C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2/c1-3-4-7(2)14-5-8(13-6-14)9(10,11)12/h3-6H,1H2,2H3/b7-4+
InChIKeyBJSFERBKEFEPIS-QPJJXVBHSA-N
XLogP2.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-penta-2,4-dien-2-yl]-4-(trifluoromethyl)imidazole?
The IUPAC name of 1-[(2E)-penta-2,4-dien-2-yl]-4-(trifluoromethyl)imidazole (CID 171623898) is 1-[(2E)-penta-2,4-dien-2-yl]-4-(trifluoromethyl)imidazole.
What is the SMILES notation for 1-[(2E)-penta-2,4-dien-2-yl]-4-(trifluoromethyl)imidazole?
The canonical SMILES for 1-[(2E)-penta-2,4-dien-2-yl]-4-(trifluoromethyl)imidazole is C=C/C=C(\C)n1cnc(C(F)(F)F)c1.
What is the InChIKey of 1-[(2E)-penta-2,4-dien-2-yl]-4-(trifluoromethyl)imidazole?
The InChIKey is BJSFERBKEFEPIS-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H9F3N2/c1-3-4-7(2)14-5-8(13-6-14)9(10,11)12/h3-6H,1H2,2H3/b7-4+.
What are the key properties of 1-[(2E)-penta-2,4-dien-2-yl]-4-(trifluoromethyl)imidazole?
1-[(2E)-penta-2,4-dien-2-yl]-4-(trifluoromethyl)imidazole has a molecular weight of 202.18 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-penta-2,4-dien-2-yl]-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 171623898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).