N-[3-[3-cyclopropyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-fluoropenta-1,3-dienyl]methanimine

C17H17F4N3 — CID 91603402

IUPACN-[3-[3-cyclopropyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-fluoropenta-1,3-dienyl]methanimine
SMILESC=NC=C(F)C(=CC)c1nc2c(n1C1CC1)CCC(C(F)(F)F)=C2
InChIInChI=1S/C17H17F4N3/c1-3-12(13(18)9-22-2)16-23-14-8-10(17(19,20)21)4-7-15(14)24(16)11-5-6-11/h3,8-9,11H,2,4-7H2,1H3
InChIKeyDBBPUHXLIQQFMP-UHFFFAOYSA-N
MW339.34 g/mol
LogP5.02
Rot. Bonds4

About N-[3-[3-cyclopropyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-fluoropenta-1,3-dienyl]methanimine

N-[3-[3-cyclopropyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-fluoropenta-1,3-dienyl]methanimine (PubChem CID 91603402) has the molecular formula C17H17F4N3 and a molecular weight of 339.34 g/mol. Its IUPAC name is N-[3-[3-cyclopropyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-fluoropenta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[3-[3-cyclopropyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-fluoropenta-1,3-dienyl]methanimine
PubChem CID91603402
Molecular FormulaC17H17F4N3
Molecular Weight339.34 g/mol
Exact Mass339.14
IUPAC NameN-[3-[3-cyclopropyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-fluoropenta-1,3-dienyl]methanimine
SMILESC=NC=C(F)C(=CC)c1nc2c(n1C1CC1)CCC(C(F)(F)F)=C2
InChIInChI=1S/C17H17F4N3/c1-3-12(13(18)9-22-2)16-23-14-8-10(17(19,20)21)4-7-15(14)24(16)11-5-6-11/h3,8-9,11H,2,4-7H2,1H3
InChIKeyDBBPUHXLIQQFMP-UHFFFAOYSA-N
XLogP5.02
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.34
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyclopropyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-fluoropenta-1,3-dienyl]methanimine?
The IUPAC name of N-[3-[3-cyclopropyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-fluoropenta-1,3-dienyl]methanimine (CID 91603402) is N-[3-[3-cyclopropyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-fluoropenta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[3-[3-cyclopropyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-fluoropenta-1,3-dienyl]methanimine?
The canonical SMILES for N-[3-[3-cyclopropyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-fluoropenta-1,3-dienyl]methanimine is C=NC=C(F)C(=CC)c1nc2c(n1C1CC1)CCC(C(F)(F)F)=C2.
What is the InChIKey of N-[3-[3-cyclopropyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-fluoropenta-1,3-dienyl]methanimine?
The InChIKey is DBBPUHXLIQQFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3/c1-3-12(13(18)9-22-2)16-23-14-8-10(17(19,20)21)4-7-15(14)24(16)11-5-6-11/h3,8-9,11H,2,4-7H2,1H3.
What are the key properties of N-[3-[3-cyclopropyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-fluoropenta-1,3-dienyl]methanimine?
N-[3-[3-cyclopropyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-fluoropenta-1,3-dienyl]methanimine has a molecular weight of 339.34 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-cyclopropyl-6-(trifluoromethyl)-4,5-dihydrobenzimidazol-2-yl]-2-fluoropenta-1,3-dienyl]methanimine is sourced from PubChem (CID 91603402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).