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

C14H11ClFN3O — CID 81143259

IUPAC5-[(3-chloro-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(NCc3ccc(F)c(Cl)c3)cc2[nH]1
InChIInChI=1S/C14H11ClFN3O/c15-10-5-8(1-3-11(10)16)7-17-9-2-4-12-13(6-9)19-14(20)18-12/h1-6,17H,7H2,(H2,18,19,20)
InChIKeyOXIZZRZPRCMYQG-UHFFFAOYSA-N
MW291.71 g/mol
LogP3.26
Rot. Bonds3

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

5-[(3-chloro-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 81143259) has the molecular formula C14H11ClFN3O and a molecular weight of 291.71 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID81143259
Molecular FormulaC14H11ClFN3O
Molecular Weight291.71 g/mol
Exact Mass291.06
IUPAC Name5-[(3-chloro-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(NCc3ccc(F)c(Cl)c3)cc2[nH]1
InChIInChI=1S/C14H11ClFN3O/c15-10-5-8(1-3-11(10)16)7-17-9-2-4-12-13(6-9)19-14(20)18-12/h1-6,17H,7H2,(H2,18,19,20)
InChIKeyOXIZZRZPRCMYQG-UHFFFAOYSA-N
XLogP3.26
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.71
LogP ≤ 53.26
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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Related Compounds

4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
5-[(4-methylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 755955
N-[(3-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 81144106
5-[(2-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 17060042
3-chloro-4-fluoro-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)benzenesulfonamide
CID 8015629
4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]aniline
CID 81143930
5-[(3,5-dimethylphenyl)methylamino]-1,3-dihydrobenzimidazol-2-one
CID 60688526
4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
CID 62531732
2-(3-chloro-4-fluorophenoxy)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 112778728
1-(4-chloro-3-fluorophenyl)-3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]urea
CID 86807539
6-[(3-fluorophenyl)methylamino]-1,4-dihydroquinoxaline-2,3-dione
CID 43723400
N-[(3-chloro-4-fluorophenyl)methyl]-3-iodo-4-methylaniline
CID 81144509

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one (CID 81143259) is 5-[(3-chloro-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(NCc3ccc(F)c(Cl)c3)cc2[nH]1.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is OXIZZRZPRCMYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O/c15-10-5-8(1-3-11(10)16)7-17-9-2-4-12-13(6-9)19-14(20)18-12/h1-6,17H,7H2,(H2,18,19,20).
What are the key properties of 5-[(3-chloro-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one?
5-[(3-chloro-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 291.71 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 81143259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).