2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile

C18H12F3N3 — CID 2788251

IUPAC2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCn1c(C(C#N)=Cc2ccccc2C(F)(F)F)nc2ccccc21
InChIInChI=1S/C18H12F3N3/c1-24-16-9-5-4-8-15(16)23-17(24)13(11-22)10-12-6-2-3-7-14(12)18(19,20)21/h2-10H,1H3
InChIKeyUANKXMQDLLPZJO-UHFFFAOYSA-N
MW327.31 g/mol
LogP4.66
Rot. Bonds2

About 2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile

2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 2788251) has the molecular formula C18H12F3N3 and a molecular weight of 327.31 g/mol. Its IUPAC name is 2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID2788251
Molecular FormulaC18H12F3N3
Molecular Weight327.31 g/mol
Exact Mass327.10
IUPAC Name2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESCn1c(C(C#N)=Cc2ccccc2C(F)(F)F)nc2ccccc21
InChIInChI=1S/C18H12F3N3/c1-24-16-9-5-4-8-15(16)23-17(24)13(11-22)10-12-6-2-3-7-14(12)18(19,20)21/h2-10H,1H3
InChIKeyUANKXMQDLLPZJO-UHFFFAOYSA-N
XLogP4.66
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 54.66
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 2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 2788251) is 2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile is Cn1c(C(C#N)=Cc2ccccc2C(F)(F)F)nc2ccccc21.
What is the InChIKey of 2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is UANKXMQDLLPZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3/c1-24-16-9-5-4-8-15(16)23-17(24)13(11-22)10-12-6-2-3-7-14(12)18(19,20)21/h2-10H,1H3.
What are the key properties of 2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile?
2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 327.31 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylbenzimidazol-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 2788251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).