2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole

C16H22ClFN2O — CID 106005173

IUPAC2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
SMILESCC(C)OCCCCn1c(CCCl)nc2c(F)cccc21
InChIInChI=1S/C16H22ClFN2O/c1-12(2)21-11-4-3-10-20-14-7-5-6-13(18)16(14)19-15(20)8-9-17/h5-7,12H,3-4,8-11H2,1-2H3
InChIKeyZCMFZWNMVKKCDD-UHFFFAOYSA-N
MW312.82 g/mol
LogP4.16
Rot. Bonds8

About 2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole

2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole (PubChem CID 106005173) has the molecular formula C16H22ClFN2O and a molecular weight of 312.82 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
PubChem CID106005173
Molecular FormulaC16H22ClFN2O
Molecular Weight312.82 g/mol
Exact Mass312.14
IUPAC Name2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole
SMILESCC(C)OCCCCn1c(CCCl)nc2c(F)cccc21
InChIInChI=1S/C16H22ClFN2O/c1-12(2)21-11-4-3-10-20-14-7-5-6-13(18)16(14)19-15(20)8-9-17/h5-7,12H,3-4,8-11H2,1-2H3
InChIKeyZCMFZWNMVKKCDD-UHFFFAOYSA-N
XLogP4.16
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.82
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethyl)-4-fluoro-1-(5-methylhexyl)benzimidazole
CID 115326562
2-(2-chloroethyl)-1-(2-propan-2-yloxyethyl)benzimidazole-4-carbonitrile
CID 104763364
2-(2-chloroethyl)-4-fluoro-1-(3,3,3-trifluoropropyl)benzimidazole
CID 55174174
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole-4-carbonitrile
CID 106005131
2-(2-chloroethyl)-4-fluoro-1-(2-methylsulfinylethyl)benzimidazole
CID 113480256
N-[2-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]ethyl]acetamide
CID 60788652
2-(2-chloroethyl)-4-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
CID 63959766
2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole
CID 54920921
2-(chloromethyl)-1-(4-propan-2-yloxybutyl)benzimidazole
CID 106005117
4-[2-[2-(2-chloroethyl)-4-fluorobenzimidazol-1-yl]ethyl]morpholine
CID 60788983
2-(2-chloroethyl)-4-fluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 62118868
2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 63295801

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole (CID 106005173) is 2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole is CC(C)OCCCCn1c(CCCl)nc2c(F)cccc21.
What is the InChIKey of 2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole?
The InChIKey is ZCMFZWNMVKKCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClFN2O/c1-12(2)21-11-4-3-10-20-14-7-5-6-13(18)16(14)19-15(20)8-9-17/h5-7,12H,3-4,8-11H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole?
2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole has a molecular weight of 312.82 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-fluoro-1-(4-propan-2-yloxybutyl)benzimidazole is sourced from PubChem (CID 106005173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).