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

C14H16ClF2N3O — CID 115509227

IUPAC2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(CCCl)nc2c(F)cc(F)cc21
InChIInChI=1S/C14H16ClF2N3O/c1-2-5-18-13(21)8-20-11-7-9(16)6-10(17)14(11)19-12(20)3-4-15/h6-7H,2-5,8H2,1H3,(H,18,21)
InChIKeyXFVYQQRHEOZZLC-UHFFFAOYSA-N
MW315.75 g/mol
LogP2.62
Rot. Bonds6

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

2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N-propylacetamide (PubChem CID 115509227) 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-propylacetamide.

Molecular Properties

Compound Name2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N-propylacetamide
PubChem CID115509227
Molecular FormulaC14H16ClF2N3O
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC Name2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N-propylacetamide
SMILESCCCNC(=O)Cn1c(CCCl)nc2c(F)cc(F)cc21
InChIInChI=1S/C14H16ClF2N3O/c1-2-5-18-13(21)8-20-11-7-9(16)6-10(17)14(11)19-12(20)3-4-15/h6-7H,2-5,8H2,1H3,(H,18,21)
InChIKeyXFVYQQRHEOZZLC-UHFFFAOYSA-N
XLogP2.62
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 52.62
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-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N-propylacetamide
CID 66086529
2-[2-(2-chloroethyl)-6,7-difluorobenzimidazol-1-yl]-N-propylacetamide
CID 62533721
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N-propylacetamide
CID 43661209
3-[2-(2-chloroethyl)-6-fluorobenzimidazol-1-yl]-N-propylpropanamide
CID 62375851
2-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]-N-propylacetamide
CID 79301647
2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-propylacetamide
CID 66095691
2-(2-chloroethyl)-1-(cyclobutylmethyl)-4,6-difluorobenzimidazole
CID 113325667
2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N,N-dimethylpropanamide
CID 115509291
2-(2-chloroethyl)-4,6-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 115509278
2-[2-(2-chloroethyl)-4-cyanobenzimidazol-1-yl]-N-ethylacetamide
CID 104719404
2-(2-amino-4,6-difluorobenzimidazol-1-yl)-N-propan-2-ylacetamide
CID 115508683
2-(2-chloroethyl)-4,6-difluoro-1-(4-methylcyclohexyl)benzimidazole
CID 104963478

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N-propylacetamide?
The IUPAC name of 2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N-propylacetamide (CID 115509227) is 2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N-propylacetamide.
What is the SMILES notation for 2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N-propylacetamide?
The canonical SMILES for 2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N-propylacetamide is CCCNC(=O)Cn1c(CCCl)nc2c(F)cc(F)cc21.
What is the InChIKey of 2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N-propylacetamide?
The InChIKey is XFVYQQRHEOZZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2N3O/c1-2-5-18-13(21)8-20-11-7-9(16)6-10(17)14(11)19-12(20)3-4-15/h6-7H,2-5,8H2,1H3,(H,18,21).
What are the key properties of 2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N-propylacetamide?
2-[2-(2-chloroethyl)-4,6-difluorobenzimidazol-1-yl]-N-propylacetamide has a molecular weight of 315.75 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 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-propylacetamide is sourced from PubChem (CID 115509227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).