2-(chloromethyl)-6,7-difluoro-1-(3-pyrrolidin-1-ylpropyl)benzimidazole

C15H18ClF2N3 — CID 62993069

IUPAC2-(chloromethyl)-6,7-difluoro-1-(3-pyrrolidin-1-ylpropyl)benzimidazole
SMILESFc1ccc2nc(CCl)n(CCCN3CCCC3)c2c1F
InChIInChI=1S/C15H18ClF2N3/c16-10-13-19-12-5-4-11(17)14(18)15(12)21(13)9-3-8-20-6-1-2-7-20/h4-5H,1-3,6-10H2
InChIKeyYCTYLOUHIYMDOM-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.54
Rot. Bonds5

About 2-(chloromethyl)-6,7-difluoro-1-(3-pyrrolidin-1-ylpropyl)benzimidazole

2-(chloromethyl)-6,7-difluoro-1-(3-pyrrolidin-1-ylpropyl)benzimidazole (PubChem CID 62993069) has the molecular formula C15H18ClF2N3 and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-(chloromethyl)-6,7-difluoro-1-(3-pyrrolidin-1-ylpropyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-6,7-difluoro-1-(3-pyrrolidin-1-ylpropyl)benzimidazole
PubChem CID62993069
Molecular FormulaC15H18ClF2N3
Molecular Weight313.78 g/mol
Exact Mass313.12
IUPAC Name2-(chloromethyl)-6,7-difluoro-1-(3-pyrrolidin-1-ylpropyl)benzimidazole
SMILESFc1ccc2nc(CCl)n(CCCN3CCCC3)c2c1F
InChIInChI=1S/C15H18ClF2N3/c16-10-13-19-12-5-4-11(17)14(18)15(12)21(13)9-3-8-20-6-1-2-7-20/h4-5H,1-3,6-10H2
InChIKeyYCTYLOUHIYMDOM-UHFFFAOYSA-N
XLogP3.54
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethyl)-6,7-difluoro-1-(2-piperidin-1-ylethyl)benzimidazole
CID 62531896
4-[2-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]ethyl]morpholine
CID 62533395
2-(chloromethyl)-6,7-difluoro-1-octylbenzimidazole
CID 115569242
2-(chloromethyl)-6,7-difluoro-1-(4-methylpentyl)benzimidazole
CID 63004461
2-(chloromethyl)-1-(2-cyclohexylethyl)-6,7-difluorobenzimidazole
CID 63545394
2-(chloromethyl)-6,7-difluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 62533402
2-(chloromethyl)-5-methoxy-3-(3-pyrrolidin-1-ylpropyl)imidazo[4,5-b]pyridine
CID 115323003
2-(chloromethyl)-6,7-difluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 62533886
2-(chloromethyl)-1-(1-ethylpiperidin-3-yl)-6,7-difluorobenzimidazole
CID 62533906
2-(2-chloroethyl)-6,7-difluoro-1-(4-methoxybutyl)benzimidazole
CID 62532053
2-(2-chloroethyl)-1-(2-cyclopentylethyl)-6,7-difluorobenzimidazole
CID 62531724
2-(chloromethyl)-6,7-difluoro-1-(2,2,3,3-tetrafluoropropyl)benzimidazole
CID 106295132

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6,7-difluoro-1-(3-pyrrolidin-1-ylpropyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-6,7-difluoro-1-(3-pyrrolidin-1-ylpropyl)benzimidazole (CID 62993069) is 2-(chloromethyl)-6,7-difluoro-1-(3-pyrrolidin-1-ylpropyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-6,7-difluoro-1-(3-pyrrolidin-1-ylpropyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-6,7-difluoro-1-(3-pyrrolidin-1-ylpropyl)benzimidazole is Fc1ccc2nc(CCl)n(CCCN3CCCC3)c2c1F.
What is the InChIKey of 2-(chloromethyl)-6,7-difluoro-1-(3-pyrrolidin-1-ylpropyl)benzimidazole?
The InChIKey is YCTYLOUHIYMDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2N3/c16-10-13-19-12-5-4-11(17)14(18)15(12)21(13)9-3-8-20-6-1-2-7-20/h4-5H,1-3,6-10H2.
What are the key properties of 2-(chloromethyl)-6,7-difluoro-1-(3-pyrrolidin-1-ylpropyl)benzimidazole?
2-(chloromethyl)-6,7-difluoro-1-(3-pyrrolidin-1-ylpropyl)benzimidazole has a molecular weight of 313.78 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6,7-difluoro-1-(3-pyrrolidin-1-ylpropyl)benzimidazole is sourced from PubChem (CID 62993069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).