1-[(2E)-2-ethylidene-5,6-difluorohexyl]-4-methylimidazole

C12H18F2N2 — CID 146227814

IUPAC1-[(2E)-2-ethylidene-5,6-difluorohexyl]-4-methylimidazole
SMILESC/C=C(\CCC(F)CF)Cn1cnc(C)c1
InChIInChI=1S/C12H18F2N2/c1-3-11(4-5-12(14)6-13)8-16-7-10(2)15-9-16/h3,7,9,12H,4-6,8H2,1-2H3/b11-3+
InChIKeyAPFJBVREPUOFEW-QDEBKDIKSA-N
MW228.29 g/mol
LogP3.23
Rot. Bonds6

About 1-[(2E)-2-ethylidene-5,6-difluorohexyl]-4-methylimidazole

1-[(2E)-2-ethylidene-5,6-difluorohexyl]-4-methylimidazole (PubChem CID 146227814) has the molecular formula C12H18F2N2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-[(2E)-2-ethylidene-5,6-difluorohexyl]-4-methylimidazole.

Molecular Properties

Compound Name1-[(2E)-2-ethylidene-5,6-difluorohexyl]-4-methylimidazole
PubChem CID146227814
Molecular FormulaC12H18F2N2
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1-[(2E)-2-ethylidene-5,6-difluorohexyl]-4-methylimidazole
SMILESC/C=C(\CCC(F)CF)Cn1cnc(C)c1
InChIInChI=1S/C12H18F2N2/c1-3-11(4-5-12(14)6-13)8-16-7-10(2)15-9-16/h3,7,9,12H,4-6,8H2,1-2H3/b11-3+
InChIKeyAPFJBVREPUOFEW-QDEBKDIKSA-N
XLogP3.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-ethylidene-5,6-difluorohexyl]-4-methylimidazole?
The IUPAC name of 1-[(2E)-2-ethylidene-5,6-difluorohexyl]-4-methylimidazole (CID 146227814) is 1-[(2E)-2-ethylidene-5,6-difluorohexyl]-4-methylimidazole.
What is the SMILES notation for 1-[(2E)-2-ethylidene-5,6-difluorohexyl]-4-methylimidazole?
The canonical SMILES for 1-[(2E)-2-ethylidene-5,6-difluorohexyl]-4-methylimidazole is C/C=C(\CCC(F)CF)Cn1cnc(C)c1.
What is the InChIKey of 1-[(2E)-2-ethylidene-5,6-difluorohexyl]-4-methylimidazole?
The InChIKey is APFJBVREPUOFEW-QDEBKDIKSA-N. The full InChI is InChI=1S/C12H18F2N2/c1-3-11(4-5-12(14)6-13)8-16-7-10(2)15-9-16/h3,7,9,12H,4-6,8H2,1-2H3/b11-3+.
What are the key properties of 1-[(2E)-2-ethylidene-5,6-difluorohexyl]-4-methylimidazole?
1-[(2E)-2-ethylidene-5,6-difluorohexyl]-4-methylimidazole has a molecular weight of 228.29 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-ethylidene-5,6-difluorohexyl]-4-methylimidazole is sourced from PubChem (CID 146227814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).