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

C15H12ClFN2O — CID 61085159

IUPAC5-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)Cc3cccc(F)c3)cc2[nH]1
InChIInChI=1S/C15H12ClFN2O/c16-12(7-9-2-1-3-11(17)6-9)10-4-5-13-14(8-10)19-15(20)18-13/h1-6,8,12H,7H2,(H2,18,19,20)
InChIKeyAUESAJIUJOVXIR-UHFFFAOYSA-N
MW290.73 g/mol
LogP3.52
Rot. Bonds3

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

5-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 61085159) has the molecular formula C15H12ClFN2O and a molecular weight of 290.73 g/mol. Its IUPAC name is 5-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID61085159
Molecular FormulaC15H12ClFN2O
Molecular Weight290.73 g/mol
Exact Mass290.06
IUPAC Name5-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(C(Cl)Cc3cccc(F)c3)cc2[nH]1
InChIInChI=1S/C15H12ClFN2O/c16-12(7-9-2-1-3-11(17)6-9)10-4-5-13-14(8-10)19-15(20)18-13/h1-6,8,12H,7H2,(H2,18,19,20)
InChIKeyAUESAJIUJOVXIR-UHFFFAOYSA-N
XLogP3.52
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[1-chloro-2-(3-methylphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 62388732
5-[bromo-(3-fluorophenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61096909
2-[1-chloro-2-(3-fluorophenyl)ethyl]naphthalene
CID 63542658
5-[1-chloro-2-(2-chlorophenyl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 61085374
6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one
CID 61086056
1-[1-chloro-2-(3-fluorophenyl)ethyl]-3,5-dimethylbenzene
CID 55225396
5-[1-chloro-2-(2-methoxyphenyl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 61084951
1-[1-chloro-2-(3-fluorophenyl)ethyl]-3-methoxybenzene
CID 63016090
1-[1-chloro-2-(3-fluorophenyl)ethyl]-4-propan-2-yloxybenzene
CID 63432780
5-(1-chloroethyl)-1,3-dihydrobenzimidazol-2-one
CID 61083756
5-[1-chloro-2-(3-fluorophenyl)ethyl]-2,3-dihydro-1-benzofuran
CID 61086151
5-[chloro-(3-methylphenyl)methyl]-1,3-dihydrobenzimidazol-2-one
CID 61086586

Frequently Asked Questions

What is the IUPAC name of 5-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-dihydrobenzimidazol-2-one (CID 61085159) is 5-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(C(Cl)Cc3cccc(F)c3)cc2[nH]1.
What is the InChIKey of 5-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is AUESAJIUJOVXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN2O/c16-12(7-9-2-1-3-11(17)6-9)10-4-5-13-14(8-10)19-15(20)18-13/h1-6,8,12H,7H2,(H2,18,19,20).
What are the key properties of 5-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-dihydrobenzimidazol-2-one?
5-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 290.73 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-chloro-2-(3-fluorophenyl)ethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 61085159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).