2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-methylpropanamide

C14H17ClFN3O — CID 103593496

IUPAC2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)C(C)n1c(C(C)Cl)nc2cc(F)c(C)cc21
InChIInChI=1S/C14H17ClFN3O/c1-7-5-12-11(6-10(7)16)18-13(8(2)15)19(12)9(3)14(20)17-4/h5-6,8-9H,1-4H3,(H,17,20)
InChIKeyGAWHTBWINIKTON-UHFFFAOYSA-N
MW297.76 g/mol
LogP3.09
Rot. Bonds3

About 2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-methylpropanamide

2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-methylpropanamide (PubChem CID 103593496) has the molecular formula C14H17ClFN3O and a molecular weight of 297.76 g/mol. Its IUPAC name is 2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-methylpropanamide
PubChem CID103593496
Molecular FormulaC14H17ClFN3O
Molecular Weight297.76 g/mol
Exact Mass297.10
IUPAC Name2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-methylpropanamide
SMILESCNC(=O)C(C)n1c(C(C)Cl)nc2cc(F)c(C)cc21
InChIInChI=1S/C14H17ClFN3O/c1-7-5-12-11(6-10(7)16)18-13(8(2)15)19(12)9(3)14(20)17-4/h5-6,8-9H,1-4H3,(H,17,20)
InChIKeyGAWHTBWINIKTON-UHFFFAOYSA-N
XLogP3.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 53.09
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-(1-chloroethyl)-1-(dicyclopropylmethyl)-5-fluoro-6-methylbenzimidazole
CID 103593534
2-(1-chloroethyl)-1-(1-cyclopentylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593761
2-[2-(1-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]-N-methylpropanamide
CID 79301723
2-(1-chloroethyl)-5-fluoro-1-heptan-2-yl-6-methylbenzimidazole
CID 103593499
2-(1-chloroethyl)-5-fluoro-N,N,6-trimethylbenzimidazol-1-amine
CID 103593916
2-(1-chloroethyl)-1-(4-ethylsulfanylbutan-2-yl)-5-fluoro-6-methylbenzimidazole
CID 103594064
2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl carbamate
CID 103593935
3-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-ethylpropanamide
CID 103593946
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 113459123
2-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 61467682
2-[6-chloro-2-(1-chloroethyl)benzimidazol-1-yl]-N-ethylpropanamide
CID 115471241
methyl 2-[2-(chloromethyl)-5-fluoro-6-methylbenzimidazol-1-yl]propanoate
CID 103593536

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-methylpropanamide?
The IUPAC name of 2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-methylpropanamide (CID 103593496) is 2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-methylpropanamide.
What is the SMILES notation for 2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-methylpropanamide?
The canonical SMILES for 2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-methylpropanamide is CNC(=O)C(C)n1c(C(C)Cl)nc2cc(F)c(C)cc21.
What is the InChIKey of 2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-methylpropanamide?
The InChIKey is GAWHTBWINIKTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O/c1-7-5-12-11(6-10(7)16)18-13(8(2)15)19(12)9(3)14(20)17-4/h5-6,8-9H,1-4H3,(H,17,20).
What are the key properties of 2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-methylpropanamide?
2-[2-(1-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]-N-methylpropanamide has a molecular weight of 297.76 g/mol, XLogP of 3.09, 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)-5-fluoro-6-methylbenzimidazol-1-yl]-N-methylpropanamide is sourced from PubChem (CID 103593496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).