2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N,N-dimethylpropanamide

C14H16ClF2N3O — CID 115509291

IUPAC2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N,N-dimethylpropanamide
SMILESCC(C(=O)N(C)C)n1c(CCCl)nc2c(F)cc(F)cc21
InChIInChI=1S/C14H16ClF2N3O/c1-8(14(21)19(2)3)20-11-7-9(16)6-10(17)13(11)18-12(20)4-5-15/h6-8H,4-5H2,1-3H3
InChIKeyUJSIIILXXMDZPS-UHFFFAOYSA-N
MW315.75 g/mol
LogP2.74
Rot. Bonds4

About 2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N,N-dimethylpropanamide

2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N,N-dimethylpropanamide (PubChem CID 115509291) has the molecular formula C14H16ClF2N3O and a molecular weight of 315.75 g/mol. Its IUPAC name is 2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N,N-dimethylpropanamide
PubChem CID115509291
Molecular FormulaC14H16ClF2N3O
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC Name2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N,N-dimethylpropanamide
SMILESCC(C(=O)N(C)C)n1c(CCCl)nc2c(F)cc(F)cc21
InChIInChI=1S/C14H16ClF2N3O/c1-8(14(21)19(2)3)20-11-7-9(16)6-10(17)13(11)18-12(20)4-5-15/h6-8H,4-5H2,1-3H3
InChIKeyUJSIIILXXMDZPS-UHFFFAOYSA-N
XLogP2.74
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 52.74
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-[5-chloro-2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylpropanamide
CID 66112385
2-(4,6-difluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N,N-dimethylpropanamide
CID 115508222
2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N-propylacetamide
CID 115509227
2-[2-(2-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylpropanamide
CID 103112366
methyl 2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 61499559
2-(chloromethyl)-4,6-difluoro-1-(2-methylpropyl)benzimidazole
CID 115509041
methyl 2-(2-amino-4,6-difluorobenzimidazol-1-yl)propanoate
CID 113325619
2-[2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylpropanamide
CID 61467796
2-(2-chloroethyl)-1-(cyclopropylmethyl)-4,6-difluorobenzimidazole
CID 115508994
2-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 82950751
2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole
CID 104963478
2-[2-(2-chloroethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methylpropanamide
CID 66093641

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N,N-dimethylpropanamide?
The IUPAC name of 2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N,N-dimethylpropanamide (CID 115509291) is 2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N,N-dimethylpropanamide is CC(C(=O)N(C)C)n1c(CCCl)nc2c(F)cc(F)cc21.
What is the InChIKey of 2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N,N-dimethylpropanamide?
The InChIKey is UJSIIILXXMDZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2N3O/c1-8(14(21)19(2)3)20-11-7-9(16)6-10(17)13(11)18-12(20)4-5-15/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N,N-dimethylpropanamide?
2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N,N-dimethylpropanamide has a molecular weight of 315.75 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 115509291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).