(E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C17H11F2N3 — CID 18075319

IUPAC(E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C/c2ccc(F)c(F)c2)nc2ccccc21
InChIInChI=1S/C17H11F2N3/c1-22-16-5-3-2-4-15(16)21-17(22)12(10-20)8-11-6-7-13(18)14(19)9-11/h2-9H,1H3/b12-8+
InChIKeyFUHNEEBSGQCYMX-XYOKQWHBSA-N
MW295.29 g/mol
LogP3.92
Rot. Bonds2

About (E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

(E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 18075319) has the molecular formula C17H11F2N3 and a molecular weight of 295.29 g/mol. Its IUPAC name is (E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID18075319
Molecular FormulaC17H11F2N3
Molecular Weight295.29 g/mol
Exact Mass295.09
IUPAC Name(E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C/c2ccc(F)c(F)c2)nc2ccccc21
InChIInChI=1S/C17H11F2N3/c1-22-16-5-3-2-4-15(16)21-17(22)12(10-20)8-11-6-7-13(18)14(19)9-11/h2-9H,1H3/b12-8+
InChIKeyFUHNEEBSGQCYMX-XYOKQWHBSA-N
XLogP3.92
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 53.92
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-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 18075319) is (E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is Cn1c(/C(C#N)=C/c2ccc(F)c(F)c2)nc2ccccc21.
What is the InChIKey of (E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is FUHNEEBSGQCYMX-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H11F2N3/c1-22-16-5-3-2-4-15(16)21-17(22)12(10-20)8-11-6-7-13(18)14(19)9-11/h2-9H,1H3/b12-8+.
What are the key properties of (E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
(E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 295.29 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-difluorophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 18075319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).