1-(2-fluorophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride

C21H24ClFN2O3 — CID 138960561

IUPAC1-(2-fluorophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
SMILESCl.OC(COc1ccccc1F)Cn1c(C2CCOCC2)nc2ccccc21
InChIInChI=1S/C21H23FN2O3.ClH/c22-17-5-1-4-8-20(17)27-14-16(25)13-24-19-7-3-2-6-18(19)23-21(24)15-9-11-26-12-10-15;/h1-8,15-16,25H,9-14H2;1H
InChIKeyAHELWCBXEVHTRJ-UHFFFAOYSA-N
MW406.89 g/mol
LogP3.93
Rot. Bonds6

About 1-(2-fluorophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride

1-(2-fluorophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride (PubChem CID 138960561) has the molecular formula C21H24ClFN2O3 and a molecular weight of 406.89 g/mol. Its IUPAC name is 1-(2-fluorophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2-fluorophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
PubChem CID138960561
Molecular FormulaC21H24ClFN2O3
Molecular Weight406.89 g/mol
Exact Mass406.15
IUPAC Name1-(2-fluorophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
SMILESCl.OC(COc1ccccc1F)Cn1c(C2CCOCC2)nc2ccccc21
InChIInChI=1S/C21H23FN2O3.ClH/c22-17-5-1-4-8-20(17)27-14-16(25)13-24-19-7-3-2-6-18(19)23-21(24)15-9-11-26-12-10-15;/h1-8,15-16,25H,9-14H2;1H
InChIKeyAHELWCBXEVHTRJ-UHFFFAOYSA-N
XLogP3.93
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol
CID 138960554
1-[2-(oxan-4-yl)benzimidazol-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
CID 138960595
1-naphthalen-2-yloxy-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol
CID 138960604
1-(2-bromophenoxy)-3-(2-cyclopropylbenzimidazol-1-yl)propan-2-ol
CID 156620542
1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 138960583
1-(4-nitrophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol
CID 138960584
1-(4-bromo-2,6-difluorophenoxy)-3-(2-cyclobutylbenzimidazol-1-yl)propan-2-ol
CID 138961224
1-(2-butan-2-ylphenoxy)-3-(2-cyclohexylbenzimidazol-1-yl)propan-2-ol;hydrochloride
CID 138960184
1-(2-cyclobutylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961183
1-(2-cyclopentylbenzimidazol-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 138960308
1-(2-tert-butyl-4-methylphenoxy)-3-(2-cyclopentylbenzimidazol-1-yl)propan-2-ol;hydrochloride
CID 138960309
1-(2-cyclobutylbenzimidazol-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol;hydrochloride
CID 138961177

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride?
The IUPAC name of 1-(2-fluorophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride (CID 138960561) is 1-(2-fluorophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2-fluorophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(2-fluorophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride is Cl.OC(COc1ccccc1F)Cn1c(C2CCOCC2)nc2ccccc21.
What is the InChIKey of 1-(2-fluorophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride?
The InChIKey is AHELWCBXEVHTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3.ClH/c22-17-5-1-4-8-20(17)27-14-16(25)13-24-19-7-3-2-6-18(19)23-21(24)15-9-11-26-12-10-15;/h1-8,15-16,25H,9-14H2;1H.
What are the key properties of 1-(2-fluorophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride?
1-(2-fluorophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride has a molecular weight of 406.89 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenoxy)-3-[2-(oxan-4-yl)benzimidazol-1-yl]propan-2-ol;hydrochloride is sourced from PubChem (CID 138960561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).