3-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-3-methylbutanamide

C13H15ClFN3O — CID 106097646

IUPAC3-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)n1c(CCl)nc2c(F)cccc21
InChIInChI=1S/C13H15ClFN3O/c1-13(2,6-10(16)19)18-9-5-3-4-8(15)12(9)17-11(18)7-14/h3-5H,6-7H2,1-2H3,(H2,16,19)
InChIKeyKTQIVWXPVDZDOB-UHFFFAOYSA-N
MW283.73 g/mol
LogP2.52
Rot. Bonds4

About 3-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-3-methylbutanamide

3-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-3-methylbutanamide (PubChem CID 106097646) has the molecular formula C13H15ClFN3O and a molecular weight of 283.73 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-3-methylbutanamide.

Molecular Properties

Compound Name3-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-3-methylbutanamide
PubChem CID106097646
Molecular FormulaC13H15ClFN3O
Molecular Weight283.73 g/mol
Exact Mass283.09
IUPAC Name3-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)n1c(CCl)nc2c(F)cccc21
InChIInChI=1S/C13H15ClFN3O/c1-13(2,6-10(16)19)18-9-5-3-4-8(15)12(9)17-11(18)7-14/h3-5H,6-7H2,1-2H3,(H2,16,19)
InChIKeyKTQIVWXPVDZDOB-UHFFFAOYSA-N
XLogP2.52
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 52.52
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

3-[4-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106097695
3-[5-chloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106097630
3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-3-methylbutanamide
CID 106097692
3-(2-amino-4-chlorobenzimidazol-1-yl)-3-methylbutanamide
CID 106097537
2-(2-chloroethyl)-4-fluoro-1-(2-methylpentan-2-yl)benzimidazole
CID 113471894
3-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]-3-methylbutanamide
CID 106097662
1-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzimidazole-4-carboxylic acid
CID 106097999
2-(chloromethyl)-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazole
CID 60789839
2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole
CID 54920921
2-(chloromethyl)-4-fluoro-1-pentan-3-ylbenzimidazole
CID 60789840
2-(chloromethyl)-1-(2-chloro-5-methylphenyl)-4-fluorobenzimidazole
CID 107637832
3-(4-amino-2-methyl-4-oxobutan-2-yl)-2-ethylbenzimidazole-5-carboxylic acid
CID 106097995

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-3-methylbutanamide?
The IUPAC name of 3-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-3-methylbutanamide (CID 106097646) is 3-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-3-methylbutanamide.
What is the SMILES notation for 3-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-3-methylbutanamide?
The canonical SMILES for 3-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-3-methylbutanamide is CC(C)(CC(N)=O)n1c(CCl)nc2c(F)cccc21.
What is the InChIKey of 3-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-3-methylbutanamide?
The InChIKey is KTQIVWXPVDZDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O/c1-13(2,6-10(16)19)18-9-5-3-4-8(15)12(9)17-11(18)7-14/h3-5H,6-7H2,1-2H3,(H2,16,19).
What are the key properties of 3-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-3-methylbutanamide?
3-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-3-methylbutanamide has a molecular weight of 283.73 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]-3-methylbutanamide is sourced from PubChem (CID 106097646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).