1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride

C23H22ClFN2O2 — CID 172933757

IUPAC1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride
SMILESCl.OC(COc1ccc(F)cc1)Cn1c(Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C23H21FN2O2.ClH/c24-18-10-12-20(13-11-18)28-16-19(27)15-26-22-9-5-4-8-21(22)25-23(26)14-17-6-2-1-3-7-17;/h1-13,19,27H,14-16H2;1H
InChIKeyQFPPPXMHHFFVKH-UHFFFAOYSA-N
MW412.89 g/mol
LogP4.63
Rot. Bonds7

About 1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride

1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride (PubChem CID 172933757) has the molecular formula C23H22ClFN2O2 and a molecular weight of 412.89 g/mol. Its IUPAC name is 1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride
PubChem CID172933757
Molecular FormulaC23H22ClFN2O2
Molecular Weight412.89 g/mol
Exact Mass412.14
IUPAC Name1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride
SMILESCl.OC(COc1ccc(F)cc1)Cn1c(Cc2ccccc2)nc2ccccc21
InChIInChI=1S/C23H21FN2O2.ClH/c24-18-10-12-20(13-11-18)28-16-19(27)15-26-22-9-5-4-8-21(22)25-23(26)14-17-6-2-1-3-7-17;/h1-13,19,27H,14-16H2;1H
InChIKeyQFPPPXMHHFFVKH-UHFFFAOYSA-N
XLogP4.63
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.89
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-[2-[(4-fluorophenyl)methyl]benzimidazol-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 156620598
(2S)-1-(2-ethylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 34363876
(2R)-1-(2-benzylbenzimidazol-1-yl)-3-(3,5-dimethoxyphenoxy)propan-2-ol
CID 1090499
(2S)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-(4-phenylmethoxyphenoxy)propan-2-ol
CID 1317864
1-(2-benzylbenzimidazol-1-yl)-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 156620662
1-(2-benzylbenzimidazol-1-yl)-3-(2,3-dimethylphenoxy)propan-2-ol
CID 156620660
1-[2-[(4-methoxyphenyl)methyl]benzimidazol-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 43841729
1-(4-methoxyphenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933925
(2R)-1-(2-ethylbenzimidazol-1-yl)-3-(4-ethylphenoxy)propan-2-ol
CID 27408227
1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride
CID 172933936
(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 1186414
(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2,5-dimethylphenoxy)propan-2-ol
CID 92501262

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride (CID 172933757) is 1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride is Cl.OC(COc1ccc(F)cc1)Cn1c(Cc2ccccc2)nc2ccccc21.
What is the InChIKey of 1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride?
The InChIKey is QFPPPXMHHFFVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2.ClH/c24-18-10-12-20(13-11-18)28-16-19(27)15-26-22-9-5-4-8-21(22)25-23(26)14-17-6-2-1-3-7-17;/h1-13,19,27H,14-16H2;1H.
What are the key properties of 1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride?
1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride has a molecular weight of 412.89 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylbenzimidazol-1-yl)-3-(4-fluorophenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 172933757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).