(2S)-1-(4-fluorophenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol

C19H22FN2O2+ — CID 806370

IUPAC(2S)-1-(4-fluorophenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
SMILESCc1cc2c(cc1C)[n+](C)cn2C[C@H](O)COc1ccc(F)cc1
InChIInChI=1S/C19H22FN2O2/c1-13-8-18-19(9-14(13)2)22(12-21(18)3)10-16(23)11-24-17-6-4-15(20)5-7-17/h4-9,12,16,23H,10-11H2,1-3H3/q+1/t16-/m0/s1
InChIKeyBFIFWBCMXPXJFO-INIZCTEOSA-N
MW329.40 g/mol
LogP2.66
Rot. Bonds5

About (2S)-1-(4-fluorophenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol

(2S)-1-(4-fluorophenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol (PubChem CID 806370) has the molecular formula C19H22FN2O2+ and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
PubChem CID806370
Molecular FormulaC19H22FN2O2+
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name(2S)-1-(4-fluorophenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
SMILESCc1cc2c(cc1C)[n+](C)cn2C[C@H](O)COc1ccc(F)cc1
InChIInChI=1S/C19H22FN2O2/c1-13-8-18-19(9-14(13)2)22(12-21(18)3)10-16(23)11-24-17-6-4-15(20)5-7-17/h4-9,12,16,23H,10-11H2,1-3H3/q+1/t16-/m0/s1
InChIKeyBFIFWBCMXPXJFO-INIZCTEOSA-N
XLogP2.66
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(2-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 800573
1-(2-chloro-5-methylphenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol
CID 2885248
(2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 892705
(2S)-1-(3-methylbenzimidazol-3-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 709194
1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
1-(2,6-dimethylphenoxy)-3-(3-methylbenzimidazol-3-ium-1-yl)propan-2-ol iodide
CID 126477001
1-[4-[3-(3-ethyl-5,6-dimethylbenzimidazol-1-ium-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 3149701
7-fluoro-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]quinazolin-4-one
CID 17465079
1-(4-fluorophenoxy)-3-(4-methyltriazol-1-yl)propan-2-ol
CID 138020565
(2R)-1-(5,6-dimethylbenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 742001
1-(4-fluorophenoxy)-4-methylpentan-2-ol
CID 117241745
(2S)-1-(2-ethyl-3-methylbenzimidazol-3-ium-1-yl)-3-(4-fluorophenoxy)propan-2-ol
CID 806367

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(4-fluorophenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol (CID 806370) is (2S)-1-(4-fluorophenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-fluorophenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(4-fluorophenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol is Cc1cc2c(cc1C)[n+](C)cn2C[C@H](O)COc1ccc(F)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol?
The InChIKey is BFIFWBCMXPXJFO-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22FN2O2/c1-13-8-18-19(9-14(13)2)22(12-21(18)3)10-16(23)11-24-17-6-4-15(20)5-7-17/h4-9,12,16,23H,10-11H2,1-3H3/q+1/t16-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol?
(2S)-1-(4-fluorophenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol has a molecular weight of 329.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenoxy)-3-(3,5,6-trimethylbenzimidazol-3-ium-1-yl)propan-2-ol is sourced from PubChem (CID 806370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).