5-[(4-fluorophenyl)methyl-prop-2-enylamino]-1,3-dihydrobenzimidazol-2-one

C17H16FN3O — CID 71558686

IUPAC5-[(4-fluorophenyl)methyl-prop-2-enylamino]-1,3-dihydrobenzimidazol-2-one
SMILESC=CCN(Cc1ccc(F)cc1)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H16FN3O/c1-2-9-21(11-12-3-5-13(18)6-4-12)14-7-8-15-16(10-14)20-17(22)19-15/h2-8,10H,1,9,11H2,(H2,19,20,22)
InChIKeyILAJJAUMGWTWOM-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.19
Rot. Bonds5

About 5-[(4-fluorophenyl)methyl-prop-2-enylamino]-1,3-dihydrobenzimidazol-2-one

5-[(4-fluorophenyl)methyl-prop-2-enylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 71558686) has the molecular formula C17H16FN3O and a molecular weight of 297.33 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl-prop-2-enylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl-prop-2-enylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID71558686
Molecular FormulaC17H16FN3O
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC Name5-[(4-fluorophenyl)methyl-prop-2-enylamino]-1,3-dihydrobenzimidazol-2-one
SMILESC=CCN(Cc1ccc(F)cc1)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C17H16FN3O/c1-2-9-21(11-12-3-5-13(18)6-4-12)14-7-8-15-16(10-14)20-17(22)19-15/h2-8,10H,1,9,11H2,(H2,19,20,22)
InChIKeyILAJJAUMGWTWOM-UHFFFAOYSA-N
XLogP3.19
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.19
H-Bond Donors ≤ 52
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 5-[(4-fluorophenyl)methyl-prop-2-enylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(4-fluorophenyl)methyl-prop-2-enylamino]-1,3-dihydrobenzimidazol-2-one (CID 71558686) is 5-[(4-fluorophenyl)methyl-prop-2-enylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl-prop-2-enylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(4-fluorophenyl)methyl-prop-2-enylamino]-1,3-dihydrobenzimidazol-2-one is C=CCN(Cc1ccc(F)cc1)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl-prop-2-enylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is ILAJJAUMGWTWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O/c1-2-9-21(11-12-3-5-13(18)6-4-12)14-7-8-15-16(10-14)20-17(22)19-15/h2-8,10H,1,9,11H2,(H2,19,20,22).
What are the key properties of 5-[(4-fluorophenyl)methyl-prop-2-enylamino]-1,3-dihydrobenzimidazol-2-one?
5-[(4-fluorophenyl)methyl-prop-2-enylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 297.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl-prop-2-enylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 71558686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).