2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide

C14H17ClFN3O — CID 82332381

IUPAC2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1c(CCl)nc2cc(F)ccc21
InChIInChI=1S/C14H17ClFN3O/c1-3-18(4-2)14(20)9-19-12-6-5-10(16)7-11(12)17-13(19)8-15/h5-7H,3-4,8-9H2,1-2H3
InChIKeyIZFXKDXBVMAKKE-UHFFFAOYSA-N
MW297.76 g/mol
LogP2.78
Rot. Bonds5

About 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide

2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide (PubChem CID 82332381) has the molecular formula C14H17ClFN3O and a molecular weight of 297.76 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide
PubChem CID82332381
Molecular FormulaC14H17ClFN3O
Molecular Weight297.76 g/mol
Exact Mass297.10
IUPAC Name2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)Cn1c(CCl)nc2cc(F)ccc21
InChIInChI=1S/C14H17ClFN3O/c1-3-18(4-2)14(20)9-19-12-6-5-10(16)7-11(12)17-13(19)8-15/h5-7H,3-4,8-9H2,1-2H3
InChIKeyIZFXKDXBVMAKKE-UHFFFAOYSA-N
XLogP2.78
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N,N-diethylacetamide
CID 103593940
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-methylacetamide
CID 43661029
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-propylacetamide
CID 43661209
5-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]pentanamide
CID 106240434
2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N-ethyl-N-methylacetamide
CID 114134878
methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 61295205
2-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylacetamide
CID 66082419
2-(chloromethyl)-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazole
CID 43660106
2-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]-5-fluorobenzimidazole
CID 106005367
2-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-N,N-diethylacetamide
CID 104838622
2-(chloromethyl)-5-fluoro-1-(4-fluorobutyl)benzimidazole
CID 90307136
N-[2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
CID 43659969

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide (CID 82332381) is 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)Cn1c(CCl)nc2cc(F)ccc21.
What is the InChIKey of 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide?
The InChIKey is IZFXKDXBVMAKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O/c1-3-18(4-2)14(20)9-19-12-6-5-10(16)7-11(12)17-13(19)8-15/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide?
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide has a molecular weight of 297.76 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 82332381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).