2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole

C14H18ClFN2O — CID 104763471

IUPAC2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
SMILESCOC(C)(C)Cn1c(C(C)Cl)nc2cc(F)ccc21
InChIInChI=1S/C14H18ClFN2O/c1-9(15)13-17-11-7-10(16)5-6-12(11)18(13)8-14(2,3)19-4/h5-7,9H,8H2,1-4H3
InChIKeyXWOUOHAIUMAJHK-UHFFFAOYSA-N
MW284.76 g/mol
LogP3.90
Rot. Bonds4

About 2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole

2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole (PubChem CID 104763471) has the molecular formula C14H18ClFN2O and a molecular weight of 284.76 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
PubChem CID104763471
Molecular FormulaC14H18ClFN2O
Molecular Weight284.76 g/mol
Exact Mass284.11
IUPAC Name2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
SMILESCOC(C)(C)Cn1c(C(C)Cl)nc2cc(F)ccc21
InChIInChI=1S/C14H18ClFN2O/c1-9(15)13-17-11-7-10(16)5-6-12(11)18(13)8-14(2,3)19-4/h5-7,9H,8H2,1-4H3
InChIKeyXWOUOHAIUMAJHK-UHFFFAOYSA-N
XLogP3.90
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
CID 43666167
2-(1-chloroethyl)-1-(2-ethoxypropyl)-5-fluorobenzimidazole
CID 113477854
2-[[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375758
2-(1-chloroethyl)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
CID 63960208
2-(1-chloroethyl)-5-fluoro-1-(furan-2-ylmethyl)benzimidazole
CID 43666310
2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluoro-6-methoxybenzimidazole
CID 63597399
2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole
CID 103462960
2-(1-chloroethyl)-5-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 60902916
2-(1-chloroethyl)-5-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82874425
4-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]butanamide
CID 60863436
2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole
CID 66081017
6-chloro-2-(1-chloroethyl)-1-(2,2-dimethylpropyl)-5-fluorobenzimidazole
CID 114089620

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole (CID 104763471) is 2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole is COC(C)(C)Cn1c(C(C)Cl)nc2cc(F)ccc21.
What is the InChIKey of 2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole?
The InChIKey is XWOUOHAIUMAJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O/c1-9(15)13-17-11-7-10(16)5-6-12(11)18(13)8-14(2,3)19-4/h5-7,9H,8H2,1-4H3.
What are the key properties of 2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole?
2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole has a molecular weight of 284.76 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole is sourced from PubChem (CID 104763471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).