1-ethyl-6-fluoro-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole

C18H18FN3O3 — CID 118456342

IUPAC1-ethyl-6-fluoro-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole
SMILESCCn1c(C(C)(C)Oc2ccc([N+](=O)[O-])cc2)nc2ccc(F)cc21
InChIInChI=1S/C18H18FN3O3/c1-4-21-16-11-12(19)5-10-15(16)20-17(21)18(2,3)25-14-8-6-13(7-9-14)22(23)24/h5-11H,4H2,1-3H3
InChIKeyGHZKUTYAPLLOPD-UHFFFAOYSA-N
MW343.36 g/mol
LogP4.42
Rot. Bonds5

About 1-ethyl-6-fluoro-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole

1-ethyl-6-fluoro-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole (PubChem CID 118456342) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole.

Molecular Properties

Compound Name1-ethyl-6-fluoro-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole
PubChem CID118456342
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name1-ethyl-6-fluoro-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole
SMILESCCn1c(C(C)(C)Oc2ccc([N+](=O)[O-])cc2)nc2ccc(F)cc21
InChIInChI=1S/C18H18FN3O3/c1-4-21-16-11-12(19)5-10-15(16)20-17(21)18(2,3)25-14-8-6-13(7-9-14)22(23)24/h5-11H,4H2,1-3H3
InChIKeyGHZKUTYAPLLOPD-UHFFFAOYSA-N
XLogP4.42
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole?
The IUPAC name of 1-ethyl-6-fluoro-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole (CID 118456342) is 1-ethyl-6-fluoro-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole.
What is the SMILES notation for 1-ethyl-6-fluoro-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole?
The canonical SMILES for 1-ethyl-6-fluoro-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole is CCn1c(C(C)(C)Oc2ccc([N+](=O)[O-])cc2)nc2ccc(F)cc21.
What is the InChIKey of 1-ethyl-6-fluoro-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole?
The InChIKey is GHZKUTYAPLLOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-4-21-16-11-12(19)5-10-15(16)20-17(21)18(2,3)25-14-8-6-13(7-9-14)22(23)24/h5-11H,4H2,1-3H3.
What are the key properties of 1-ethyl-6-fluoro-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole?
1-ethyl-6-fluoro-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole has a molecular weight of 343.36 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-2-[2-(4-nitrophenoxy)propan-2-yl]benzimidazole is sourced from PubChem (CID 118456342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).