2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromoethyl)-N-[(2,4-difluorophenyl)methyl]ethanamine

C18H18BrF2N3S — CID 90666189

IUPAC2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromoethyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
SMILESFc1ccc(CN(CCBr)CCSc2nc3ccccc3[nH]2)c(F)c1
InChIInChI=1S/C18H18BrF2N3S/c19-7-8-24(12-13-5-6-14(20)11-15(13)21)9-10-25-18-22-16-3-1-2-4-17(16)23-18/h1-6,11H,7-10,12H2,(H,22,23)
InChIKeyGBVIXRCEPCCMAT-UHFFFAOYSA-N
MW426.33 g/mol
LogP4.83
Rot. Bonds8

About 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromoethyl)-N-[(2,4-difluorophenyl)methyl]ethanamine

2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromoethyl)-N-[(2,4-difluorophenyl)methyl]ethanamine (PubChem CID 90666189) has the molecular formula C18H18BrF2N3S and a molecular weight of 426.33 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromoethyl)-N-[(2,4-difluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromoethyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
PubChem CID90666189
Molecular FormulaC18H18BrF2N3S
Molecular Weight426.33 g/mol
Exact Mass425.04
IUPAC Name2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromoethyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
SMILESFc1ccc(CN(CCBr)CCSc2nc3ccccc3[nH]2)c(F)c1
InChIInChI=1S/C18H18BrF2N3S/c19-7-8-24(12-13-5-6-14(20)11-15(13)21)9-10-25-18-22-16-3-1-2-4-17(16)23-18/h1-6,11H,7-10,12H2,(H,22,23)
InChIKeyGBVIXRCEPCCMAT-UHFFFAOYSA-N
XLogP4.83
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.33
LogP ≤ 54.83
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

4-(1H-benzimidazol-2-ylsulfanyl)-N-(2,4-difluorophenyl)butanamide
CID 22633522
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
2-[(2-bromo-5-fluorophenyl)methylsulfanyl]-1H-benzimidazole
CID 11573605
[2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine
CID 64765032
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 7756067
2-(1H-benzimidazol-2-ylsulfanyl)-1-(2,5-difluorophenyl)ethanone
CID 43218350
2-(1H-benzimidazol-2-ylsulfanyl)-1-(3-fluorophenyl)ethanamine
CID 107524587
2-[2-(1H-benzimidazol-2-ylsulfanyl)-5-fluorophenyl]ethanamine
CID 63818943
2-[(2,3-difluorophenyl)methylsulfanyl]-1H-benzimidazole
CID 40739070
3-[[cyclopropyl-[(2,4-difluorophenyl)methyl]amino]methyl]-1H-quinoxalin-2-one
CID 86774537
2-(2-phenylethylsulfanyl)-1H-benzimidazole;hydrobromide
CID 134106203

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromoethyl)-N-[(2,4-difluorophenyl)methyl]ethanamine?
The IUPAC name of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromoethyl)-N-[(2,4-difluorophenyl)methyl]ethanamine (CID 90666189) is 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromoethyl)-N-[(2,4-difluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromoethyl)-N-[(2,4-difluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromoethyl)-N-[(2,4-difluorophenyl)methyl]ethanamine is Fc1ccc(CN(CCBr)CCSc2nc3ccccc3[nH]2)c(F)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromoethyl)-N-[(2,4-difluorophenyl)methyl]ethanamine?
The InChIKey is GBVIXRCEPCCMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF2N3S/c19-7-8-24(12-13-5-6-14(20)11-15(13)21)9-10-25-18-22-16-3-1-2-4-17(16)23-18/h1-6,11H,7-10,12H2,(H,22,23).
What are the key properties of 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromoethyl)-N-[(2,4-difluorophenyl)methyl]ethanamine?
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromoethyl)-N-[(2,4-difluorophenyl)methyl]ethanamine has a molecular weight of 426.33 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-bromoethyl)-N-[(2,4-difluorophenyl)methyl]ethanamine is sourced from PubChem (CID 90666189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).