3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine

C16H23ClFN3 — CID 43666168

IUPAC3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
SMILESCN(C)CC(C)(C)Cn1c(CCCl)nc2cc(F)ccc21
InChIInChI=1S/C16H23ClFN3/c1-16(2,10-20(3)4)11-21-14-6-5-12(18)9-13(14)19-15(21)7-8-17/h5-6,9H,7-8,10-11H2,1-4H3
InChIKeyXMICJBKFVPRODD-UHFFFAOYSA-N
MW311.83 g/mol
LogP3.54
Rot. Bonds6

About 3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine

3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine (PubChem CID 43666168) has the molecular formula C16H23ClFN3 and a molecular weight of 311.83 g/mol. Its IUPAC name is 3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
PubChem CID43666168
Molecular FormulaC16H23ClFN3
Molecular Weight311.83 g/mol
Exact Mass311.16
IUPAC Name3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
SMILESCN(C)CC(C)(C)Cn1c(CCCl)nc2cc(F)ccc21
InChIInChI=1S/C16H23ClFN3/c1-16(2,10-20(3)4)11-21-14-6-5-12(18)9-13(14)19-15(21)7-8-17/h5-6,9H,7-8,10-11H2,1-4H3
InChIKeyXMICJBKFVPRODD-UHFFFAOYSA-N
XLogP3.54
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 53.54
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-(2-chloroethyl)-5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 43666558
N-tert-butyl-2-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]acetamide
CID 115357059
2-(2-chloroethyl)-5-fluoro-1-[(1-methylcyclopentyl)methyl]benzimidazole
CID 63831945
2-(chloromethyl)-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazole
CID 43660106
2-(2-chloroethyl)-5-fluoro-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 62641115
5-[[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-1,2-oxazole
CID 114186588
2-(2-chloroethyl)-5-fluoro-1-[2-(1-methylpyrazol-4-yl)ethyl]benzimidazole
CID 80685395
2-(2-chloroethyl)-1-ethyl-6-fluorobenzimidazole
CID 62377536
3-[2-(chloromethyl)-6,7-difluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
CID 62533385
2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-5-fluorobenzimidazole
CID 62533609
2-(2-chloroethyl)-5-fluoro-1-[(2-methylcyclohexyl)methyl]benzimidazole
CID 63546675

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine?
The IUPAC name of 3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine (CID 43666168) is 3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine.
What is the SMILES notation for 3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine?
The canonical SMILES for 3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine is CN(C)CC(C)(C)Cn1c(CCCl)nc2cc(F)ccc21.
What is the InChIKey of 3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine?
The InChIKey is XMICJBKFVPRODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN3/c1-16(2,10-20(3)4)11-21-14-6-5-12(18)9-13(14)19-15(21)7-8-17/h5-6,9H,7-8,10-11H2,1-4H3.
What are the key properties of 3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine?
3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine has a molecular weight of 311.83 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine is sourced from PubChem (CID 43666168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).