(E)-3-(3-bromo-4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C17H11BrFN3 — CID 18225412

IUPAC(E)-3-(3-bromo-4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C/c2ccc(F)c(Br)c2)nc2ccccc21
InChIInChI=1S/C17H11BrFN3/c1-22-16-5-3-2-4-15(16)21-17(22)12(10-20)8-11-6-7-14(19)13(18)9-11/h2-9H,1H3/b12-8+
InChIKeyOQOQHNNWVMOYPM-XYOKQWHBSA-N
MW356.20 g/mol
LogP4.54
Rot. Bonds2

About (E)-3-(3-bromo-4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

(E)-3-(3-bromo-4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 18225412) has the molecular formula C17H11BrFN3 and a molecular weight of 356.20 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID18225412
Molecular FormulaC17H11BrFN3
Molecular Weight356.20 g/mol
Exact Mass355.01
IUPAC Name(E)-3-(3-bromo-4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C/c2ccc(F)c(Br)c2)nc2ccccc21
InChIInChI=1S/C17H11BrFN3/c1-22-16-5-3-2-4-15(16)21-17(22)12(10-20)8-11-6-7-14(19)13(18)9-11/h2-9H,1H3/b12-8+
InChIKeyOQOQHNNWVMOYPM-XYOKQWHBSA-N
XLogP4.54
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.20
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-bromo-4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 18225412) is (E)-3-(3-bromo-4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-bromo-4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-bromo-4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is Cn1c(/C(C#N)=C/c2ccc(F)c(Br)c2)nc2ccccc21.
What is the InChIKey of (E)-3-(3-bromo-4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is OQOQHNNWVMOYPM-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H11BrFN3/c1-22-16-5-3-2-4-15(16)21-17(22)12(10-20)8-11-6-7-14(19)13(18)9-11/h2-9H,1H3/b12-8+.
What are the key properties of (E)-3-(3-bromo-4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
(E)-3-(3-bromo-4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 356.20 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-fluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 18225412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).