2-(1-bromopropyl)-5-fluoro-1-prop-2-enylbenzimidazole

C13H14BrFN2 — CID 82332407

IUPAC2-(1-bromopropyl)-5-fluoro-1-prop-2-enylbenzimidazole
SMILESC=CCn1c(C(Br)CC)nc2cc(F)ccc21
InChIInChI=1S/C13H14BrFN2/c1-3-7-17-12-6-5-9(15)8-11(12)16-13(17)10(14)4-2/h3,5-6,8,10H,1,4,7H2,2H3
InChIKeyRTNPLKNAYLSAFX-UHFFFAOYSA-N
MW297.17 g/mol
LogP4.21
Rot. Bonds4

About 2-(1-bromopropyl)-5-fluoro-1-prop-2-enylbenzimidazole

2-(1-bromopropyl)-5-fluoro-1-prop-2-enylbenzimidazole (PubChem CID 82332407) has the molecular formula C13H14BrFN2 and a molecular weight of 297.17 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-fluoro-1-prop-2-enylbenzimidazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-fluoro-1-prop-2-enylbenzimidazole
PubChem CID82332407
Molecular FormulaC13H14BrFN2
Molecular Weight297.17 g/mol
Exact Mass296.03
IUPAC Name2-(1-bromopropyl)-5-fluoro-1-prop-2-enylbenzimidazole
SMILESC=CCn1c(C(Br)CC)nc2cc(F)ccc21
InChIInChI=1S/C13H14BrFN2/c1-3-7-17-12-6-5-9(15)8-11(12)16-13(17)10(14)4-2/h3,5-6,8,10H,1,4,7H2,2H3
InChIKeyRTNPLKNAYLSAFX-UHFFFAOYSA-N
XLogP4.21
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)-5-fluoro-1-prop-2-enylbenzimidazole?
The IUPAC name of 2-(1-bromopropyl)-5-fluoro-1-prop-2-enylbenzimidazole (CID 82332407) is 2-(1-bromopropyl)-5-fluoro-1-prop-2-enylbenzimidazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-fluoro-1-prop-2-enylbenzimidazole?
The canonical SMILES for 2-(1-bromopropyl)-5-fluoro-1-prop-2-enylbenzimidazole is C=CCn1c(C(Br)CC)nc2cc(F)ccc21.
What is the InChIKey of 2-(1-bromopropyl)-5-fluoro-1-prop-2-enylbenzimidazole?
The InChIKey is RTNPLKNAYLSAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2/c1-3-7-17-12-6-5-9(15)8-11(12)16-13(17)10(14)4-2/h3,5-6,8,10H,1,4,7H2,2H3.
What are the key properties of 2-(1-bromopropyl)-5-fluoro-1-prop-2-enylbenzimidazole?
2-(1-bromopropyl)-5-fluoro-1-prop-2-enylbenzimidazole has a molecular weight of 297.17 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-5-fluoro-1-prop-2-enylbenzimidazole is sourced from PubChem (CID 82332407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).