[3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol

C15H13ClFN2O+ — CID 4747082

IUPAC[3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol
SMILESOCc1[nH]c2ccccc2[n+]1Cc1c(F)cccc1Cl
InChIInChI=1S/C15H12ClFN2O/c16-11-4-3-5-12(17)10(11)8-19-14-7-2-1-6-13(14)18-15(19)9-20/h1-7,20H,8-9H2/p+1
InChIKeyHYFKJPJNYUOGFL-UHFFFAOYSA-O
MW291.73 g/mol
LogP2.79
Rot. Bonds3

About [3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol

[3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol (PubChem CID 4747082) has the molecular formula C15H13ClFN2O+ and a molecular weight of 291.73 g/mol. Its IUPAC name is [3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol.

Molecular Properties

Compound Name[3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol
PubChem CID4747082
Molecular FormulaC15H13ClFN2O+
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Name[3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol
SMILESOCc1[nH]c2ccccc2[n+]1Cc1c(F)cccc1Cl
InChIInChI=1S/C15H12ClFN2O/c16-11-4-3-5-12(17)10(11)8-19-14-7-2-1-6-13(14)18-15(19)9-20/h1-7,20H,8-9H2/p+1
InChIKeyHYFKJPJNYUOGFL-UHFFFAOYSA-O
XLogP2.79
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)-1H-benzimidazol-3-ium
CID 4745515
CID 167462330
CID 167462330
1-[3-[(2-chloro-6-fluorophenyl)methyl]-2-methylbenzimidazol-3-ium-1-yl]-N-methylmethanamine
CID 146359179
2-(2-bromoethyl)-1-chloro-3-fluorobenzene
CID 53403497
2-[2-(2-chloro-6-fluorophenyl)ethylamino]ethanol
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N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 27161588
4-chloro-2-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazole
CID 64724734
2-(2-chloro-6-fluorophenyl)-1-(2,4,6-trichlorophenyl)ethanone
CID 105349147
3-(2-chloro-6-fluorophenyl)-2-methylpropan-1-ol
CID 66059359
1-chloro-2-(3-chlorobut-3-enyl)-3-fluorobenzene
CID 24722124
5-(1H-benzimidazol-2-yl)-N-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-amine
CID 137177813
1-(2-chloro-6-fluorophenyl)-3-(2,4-dichlorophenyl)propan-2-one
CID 63411519

Frequently Asked Questions

What is the IUPAC name of [3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol?
The IUPAC name of [3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol (CID 4747082) is [3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol.
What is the SMILES notation for [3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol?
The canonical SMILES for [3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol is OCc1[nH]c2ccccc2[n+]1Cc1c(F)cccc1Cl.
What is the InChIKey of [3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol?
The InChIKey is HYFKJPJNYUOGFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H12ClFN2O/c16-11-4-3-5-12(17)10(11)8-19-14-7-2-1-6-13(14)18-15(19)9-20/h1-7,20H,8-9H2/p+1.
What are the key properties of [3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol?
[3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol has a molecular weight of 291.73 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol is sourced from PubChem (CID 4747082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).