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

C13H14ClF2N3O — CID 115509407

IUPAC2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-2-methylpropanamide
SMILESCC(Cl)c1nc2c(F)cc(F)cc2n1C(C)(C)C(N)=O
InChIInChI=1S/C13H14ClF2N3O/c1-6(14)11-18-10-8(16)4-7(15)5-9(10)19(11)13(2,3)12(17)20/h4-6H,1-3H3,(H2,17,20)
InChIKeyLOSCNYNMZZISLS-UHFFFAOYSA-N
MW301.72 g/mol
LogP2.83
Rot. Bonds3

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

2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-2-methylpropanamide (PubChem CID 115509407) has the molecular formula C13H14ClF2N3O and a molecular weight of 301.72 g/mol. Its IUPAC name is 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-2-methylpropanamide
PubChem CID115509407
Molecular FormulaC13H14ClF2N3O
Molecular Weight301.72 g/mol
Exact Mass301.08
IUPAC Name2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-2-methylpropanamide
SMILESCC(Cl)c1nc2c(F)cc(F)cc2n1C(C)(C)C(N)=O
InChIInChI=1S/C13H14ClF2N3O/c1-6(14)11-18-10-8(16)4-7(15)5-9(10)19(11)13(2,3)12(17)20/h4-6H,1-3H3,(H2,17,20)
InChIKeyLOSCNYNMZZISLS-UHFFFAOYSA-N
XLogP2.83
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.72
LogP ≤ 52.83
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-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]ethyl carbamate
CID 83205268
methyl 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]acetate
CID 113325656
2-[2-(1-chloroethyl)-4-cyanobenzimidazol-1-yl]-2-methylpropanamide
CID 104719592
2-(1-chloroethyl)-4,6-difluoro-1-(2,2,3,3-tetramethylcyclopropyl)benzimidazole
CID 115509619
2-(1-chloroethyl)-4,6-difluoro-1-(3-methylsulfonylpropyl)benzimidazole
CID 115509367
2-(1-chloroethyl)-4,6-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 115509436
2-(1-chloroethyl)-4,6-difluoro-1-(4-methoxybutan-2-yl)benzimidazole
CID 115509580
2-(1-chloroethyl)-4,6-difluoro-1-(oxolan-3-yl)benzimidazole
CID 115509654
3-[[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 106406767
1-(4,6-difluoro-1-methylbenzimidazol-2-yl)ethanone
CID 84621348
2-(1-chloroethyl)-1-[(5-chlorothiophen-2-yl)methyl]-4,6-difluorobenzimidazole
CID 115509551
2-(2-amino-4,6-difluorobenzimidazol-1-yl)-N-propan-2-ylacetamide
CID 115508683

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-2-methylpropanamide?
The IUPAC name of 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-2-methylpropanamide (CID 115509407) is 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-2-methylpropanamide.
What is the SMILES notation for 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-2-methylpropanamide?
The canonical SMILES for 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-2-methylpropanamide is CC(Cl)c1nc2c(F)cc(F)cc2n1C(C)(C)C(N)=O.
What is the InChIKey of 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-2-methylpropanamide?
The InChIKey is LOSCNYNMZZISLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3O/c1-6(14)11-18-10-8(16)4-7(15)5-9(10)19(11)13(2,3)12(17)20/h4-6H,1-3H3,(H2,17,20).
What are the key properties of 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-2-methylpropanamide?
2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-2-methylpropanamide has a molecular weight of 301.72 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-2-methylpropanamide is sourced from PubChem (CID 115509407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).