N-tert-butyl-2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]acetamide

C15H19ClFN3O — CID 115357059

IUPACN-tert-butyl-2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]acetamide
SMILESCC(C)(C)NC(=O)Cn1c(CCCl)nc2cc(F)ccc21
InChIInChI=1S/C15H19ClFN3O/c1-15(2,3)19-14(21)9-20-12-5-4-10(17)8-11(12)18-13(20)6-7-16/h4-5,8H,6-7,9H2,1-3H3,(H,19,21)
InChIKeyLTDLFEVDDPPFMF-UHFFFAOYSA-N
MW311.79 g/mol
LogP2.87
Rot. Bonds4

About N-tert-butyl-2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]acetamide

N-tert-butyl-2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]acetamide (PubChem CID 115357059) has the molecular formula C15H19ClFN3O and a molecular weight of 311.79 g/mol. Its IUPAC name is N-tert-butyl-2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]acetamide
PubChem CID115357059
Molecular FormulaC15H19ClFN3O
Molecular Weight311.79 g/mol
Exact Mass311.12
IUPAC NameN-tert-butyl-2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]acetamide
SMILESCC(C)(C)NC(=O)Cn1c(CCCl)nc2cc(F)ccc21
InChIInChI=1S/C15H19ClFN3O/c1-15(2,3)19-14(21)9-20-12-5-4-10(17)8-11(12)18-13(20)6-7-16/h4-5,8H,6-7,9H2,1-3H3,(H,19,21)
InChIKeyLTDLFEVDDPPFMF-UHFFFAOYSA-N
XLogP2.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 52.87
H-Bond Donors ≤ 51
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-fluorobenzimidazol-1-yl]-N-methylacetamide
CID 43661029
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-propylacetamide
CID 43661209
2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-tert-butylacetamide
CID 115357105
3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
CID 43666168
2-(2-chloroethyl)-5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 43666558
N-[3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propyl]methanesulfonamide
CID 106339159
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide
CID 82332381
methyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 61499559
2-[2-(3-acetamidopropyl)benzimidazol-1-yl]-N-tert-butylacetamide
CID 17030947
2-(2-chloroethyl)-5-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 63831945
2-(2-chloroethyl)-5-fluoro-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 62641115
5-[[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 114186588

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]acetamide (CID 115357059) is N-tert-butyl-2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]acetamide is CC(C)(C)NC(=O)Cn1c(CCCl)nc2cc(F)ccc21.
What is the InChIKey of N-tert-butyl-2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]acetamide?
The InChIKey is LTDLFEVDDPPFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O/c1-15(2,3)19-14(21)9-20-12-5-4-10(17)8-11(12)18-13(20)6-7-16/h4-5,8H,6-7,9H2,1-3H3,(H,19,21).
What are the key properties of N-tert-butyl-2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]acetamide?
N-tert-butyl-2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]acetamide has a molecular weight of 311.79 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]acetamide is sourced from PubChem (CID 115357059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).