N-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]-4-fluoroaniline

C22H19ClFN3O — CID 1260049

IUPACN-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2Cl)cc1
InChIInChI=1S/C22H19ClFN3O/c23-18-5-1-4-8-21(18)28-14-13-27-20-7-3-2-6-19(20)26-22(27)15-25-17-11-9-16(24)10-12-17/h1-12,25H,13-15H2
InChIKeyQYVIFUTZWPNVQI-UHFFFAOYSA-N
MW395.87 g/mol
LogP5.52
Rot. Bonds7

About N-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]-4-fluoroaniline

N-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]-4-fluoroaniline (PubChem CID 1260049) has the molecular formula C22H19ClFN3O and a molecular weight of 395.87 g/mol. Its IUPAC name is N-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]-4-fluoroaniline.

Molecular Properties

Compound NameN-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]-4-fluoroaniline
PubChem CID1260049
Molecular FormulaC22H19ClFN3O
Molecular Weight395.87 g/mol
Exact Mass395.12
IUPAC NameN-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2Cl)cc1
InChIInChI=1S/C22H19ClFN3O/c23-18-5-1-4-8-21(18)28-14-13-27-20-7-3-2-6-19(20)26-22(27)15-25-17-11-9-16(24)10-12-17/h1-12,25H,13-15H2
InChIKeyQYVIFUTZWPNVQI-UHFFFAOYSA-N
XLogP5.52
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.87
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenoxy)methyl]-1H-1,3-benzodiazole
CID 393988
[1-(2-phenoxyethyl)-1H-benzimidazol-2-yl]methanol
CID 741502
1-[2-(4-fluorophenoxy)ethyl]-2-methyl-1H-benzimidazole
CID 761921
1-[2-(4-Methoxy-phenoxy)-ethyl]-1H-benzoimidazol-2-ylamine
CID 780983
2-(phenoxymethyl)-1-propyl-1H-benzimidazole
CID 921242
2-(4-Fluoro-phenoxymethyl)-1-methyl-1H-benzoimidazole
CID 974483
1-[2-(4-Fluoro-phenoxy)-ethyl]-1H-benzoimidazol-2-ylamine
CID 2759058
1-methyl-2-(phenoxymethyl)-1H-benzo[d]imidazole
CID 678003
2-(phenoxymethyl)-1-(propan-2-yl)-1H-1,3-benzodiazole
CID 687914
2-((2,4-Dichlorophenoxy)methyl)-1H-benzimidazole
CID 18476
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-chlorophenoxy)acetamide
CID 2066617
2-(4-chlorophenoxy)-N-{1-methyl-2-[2-(morpholin-4-yl)ethyl]-1H-benzimidazol-5-yl}acetamide
CID 666438

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]-4-fluoroaniline?
The IUPAC name of N-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]-4-fluoroaniline (CID 1260049) is N-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]-4-fluoroaniline.
What is the SMILES notation for N-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]-4-fluoroaniline?
The canonical SMILES for N-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]-4-fluoroaniline is Fc1ccc(NCc2nc3ccccc3n2CCOc2ccccc2Cl)cc1.
What is the InChIKey of N-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]-4-fluoroaniline?
The InChIKey is QYVIFUTZWPNVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O/c23-18-5-1-4-8-21(18)28-14-13-27-20-7-3-2-6-19(20)26-22(27)15-25-17-11-9-16(24)10-12-17/h1-12,25H,13-15H2.
What are the key properties of N-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]-4-fluoroaniline?
N-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]-4-fluoroaniline has a molecular weight of 395.87 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]-4-fluoroaniline is sourced from PubChem (CID 1260049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).