(2E)-2-fluoro-1-(1H-imidazol-2-yl)-N-methylpenta-2,4-dien-1-imine

C9H10FN3 — CID 142996659

IUPAC(2E)-2-fluoro-1-(1H-imidazol-2-yl)-N-methylpenta-2,4-dien-1-imine
SMILESC=C/C=C(F)\C(=N/C)c1ncc[nH]1
InChIInChI=1S/C9H10FN3/c1-3-4-7(10)8(11-2)9-12-5-6-13-9/h3-6H,1H2,2H3,(H,12,13)/b7-4+,11-8+
InChIKeyYMSYWKSXALJKDX-VCABWLAWSA-N
MW179.20 g/mol
LogP1.87
Rot. Bonds3

About (2E)-2-fluoro-1-(1H-imidazol-2-yl)-N-methylpenta-2,4-dien-1-imine

(2E)-2-fluoro-1-(1H-imidazol-2-yl)-N-methylpenta-2,4-dien-1-imine (PubChem CID 142996659) has the molecular formula C9H10FN3 and a molecular weight of 179.20 g/mol. Its IUPAC name is (2E)-2-fluoro-1-(1H-imidazol-2-yl)-N-methylpenta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E)-2-fluoro-1-(1H-imidazol-2-yl)-N-methylpenta-2,4-dien-1-imine
PubChem CID142996659
Molecular FormulaC9H10FN3
Molecular Weight179.20 g/mol
Exact Mass179.09
IUPAC Name(2E)-2-fluoro-1-(1H-imidazol-2-yl)-N-methylpenta-2,4-dien-1-imine
SMILESC=C/C=C(F)\C(=N/C)c1ncc[nH]1
InChIInChI=1S/C9H10FN3/c1-3-4-7(10)8(11-2)9-12-5-6-13-9/h3-6H,1H2,2H3,(H,12,13)/b7-4+,11-8+
InChIKeyYMSYWKSXALJKDX-VCABWLAWSA-N
XLogP1.87
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-Subsituted 1H-imidazole, 23
CID 57339816
2-Subsituted 1H-imidazole, 28
CID 57339818
2-prop-2-enyl-1H-imidazole
CID 10057459
Methylvinylimidazole
CID 53671154
Allyl methylimidazolium chloride
CID 66667431
4-Imidazolyl-1,4-dihydropyridine
CID 70410241
N-[(1Z)-1-(1H-imidazol-2-yl)buta-1,3-dienyl]methanimidoyl fluoride
CID 20811954
2-but-3-enyl-5-fluoro-1H-imidazole
CID 69002450
sulfane;2-(4,4,4-trifluorobut-1-enyl)-1H-imidazole
CID 69751521
2-(4,4,4-trifluorobut-1-enyl)-1H-imidazole
CID 69751522
5-fluoro-2-prop-2-enyl-1H-imidazole
CID 70127226
2-(3-fluoroprop-2-enyl)-1H-imidazole
CID 70127229

Frequently Asked Questions

What is the IUPAC name of (2E)-2-fluoro-1-(1H-imidazol-2-yl)-N-methylpenta-2,4-dien-1-imine?
The IUPAC name of (2E)-2-fluoro-1-(1H-imidazol-2-yl)-N-methylpenta-2,4-dien-1-imine (CID 142996659) is (2E)-2-fluoro-1-(1H-imidazol-2-yl)-N-methylpenta-2,4-dien-1-imine.
What is the SMILES notation for (2E)-2-fluoro-1-(1H-imidazol-2-yl)-N-methylpenta-2,4-dien-1-imine?
The canonical SMILES for (2E)-2-fluoro-1-(1H-imidazol-2-yl)-N-methylpenta-2,4-dien-1-imine is C=C/C=C(F)\C(=N/C)c1ncc[nH]1.
What is the InChIKey of (2E)-2-fluoro-1-(1H-imidazol-2-yl)-N-methylpenta-2,4-dien-1-imine?
The InChIKey is YMSYWKSXALJKDX-VCABWLAWSA-N. The full InChI is InChI=1S/C9H10FN3/c1-3-4-7(10)8(11-2)9-12-5-6-13-9/h3-6H,1H2,2H3,(H,12,13)/b7-4+,11-8+.
What are the key properties of (2E)-2-fluoro-1-(1H-imidazol-2-yl)-N-methylpenta-2,4-dien-1-imine?
(2E)-2-fluoro-1-(1H-imidazol-2-yl)-N-methylpenta-2,4-dien-1-imine has a molecular weight of 179.20 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-fluoro-1-(1H-imidazol-2-yl)-N-methylpenta-2,4-dien-1-imine is sourced from PubChem (CID 142996659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).