5-[(4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one

C14H12FN3O — CID 590528

IUPAC5-[(4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(NCc3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C14H12FN3O/c15-10-3-1-9(2-4-10)8-16-11-5-6-12-13(7-11)18-14(19)17-12/h1-7,16H,8H2,(H2,17,18,19)
InChIKeyQVFKZLKQPMWAAA-UHFFFAOYSA-N
MW257.27 g/mol
LogP2.61
Rot. Bonds3

About 5-[(4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one

5-[(4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 590528) has the molecular formula C14H12FN3O and a molecular weight of 257.27 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID590528
Molecular FormulaC14H12FN3O
Molecular Weight257.27 g/mol
Exact Mass257.10
IUPAC Name5-[(4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(NCc3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C14H12FN3O/c15-10-3-1-9(2-4-10)8-16-11-5-6-12-13(7-11)18-14(19)17-12/h1-7,16H,8H2,(H2,17,18,19)
InChIKeyQVFKZLKQPMWAAA-UHFFFAOYSA-N
XLogP2.61
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_A(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (CID 590528) is 5-[(4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(NCc3ccc(F)cc3)cc2[nH]1.
What is the InChIKey of 5-[(4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is QVFKZLKQPMWAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O/c15-10-3-1-9(2-4-10)8-16-11-5-6-12-13(7-11)18-14(19)17-12/h1-7,16H,8H2,(H2,17,18,19).
What are the key properties of 5-[(4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
5-[(4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 257.27 g/mol, XLogP of 2.61, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 590528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).