3-prop-2-enyl-6-(trifluoromethyl)-1H-benzimidazol-2-one

C11H9F3N2O — CID 110491254

IUPAC3-prop-2-enyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESC=CCn1c(=O)[nH]c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H9F3N2O/c1-2-5-16-9-4-3-7(11(12,13)14)6-8(9)15-10(16)17/h2-4,6H,1,5H2,(H,15,17)
InChIKeyOTIHSEQZYXPNRH-UHFFFAOYSA-N
MW242.20 g/mol
LogP2.53
Rot. Bonds2

About 3-prop-2-enyl-6-(trifluoromethyl)-1H-benzimidazol-2-one

3-prop-2-enyl-6-(trifluoromethyl)-1H-benzimidazol-2-one (PubChem CID 110491254) has the molecular formula C11H9F3N2O and a molecular weight of 242.20 g/mol. Its IUPAC name is 3-prop-2-enyl-6-(trifluoromethyl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-prop-2-enyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
PubChem CID110491254
Molecular FormulaC11H9F3N2O
Molecular Weight242.20 g/mol
Exact Mass242.07
IUPAC Name3-prop-2-enyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
SMILESC=CCn1c(=O)[nH]c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C11H9F3N2O/c1-2-5-16-9-4-3-7(11(12,13)14)6-8(9)15-10(16)17/h2-4,6H,1,5H2,(H,15,17)
InChIKeyOTIHSEQZYXPNRH-UHFFFAOYSA-N
XLogP2.53
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The IUPAC name of 3-prop-2-enyl-6-(trifluoromethyl)-1H-benzimidazol-2-one (CID 110491254) is 3-prop-2-enyl-6-(trifluoromethyl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-prop-2-enyl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-prop-2-enyl-6-(trifluoromethyl)-1H-benzimidazol-2-one is C=CCn1c(=O)[nH]c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-prop-2-enyl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
The InChIKey is OTIHSEQZYXPNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O/c1-2-5-16-9-4-3-7(11(12,13)14)6-8(9)15-10(16)17/h2-4,6H,1,5H2,(H,15,17).
What are the key properties of 3-prop-2-enyl-6-(trifluoromethyl)-1H-benzimidazol-2-one?
3-prop-2-enyl-6-(trifluoromethyl)-1H-benzimidazol-2-one has a molecular weight of 242.20 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-6-(trifluoromethyl)-1H-benzimidazol-2-one is sourced from PubChem (CID 110491254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).