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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).