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

C16H23ClFN3 — CID 43666167

IUPAC3-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
SMILESCC(Cl)c1nc2cc(F)ccc2n1CC(C)(C)CN(C)C
InChIInChI=1S/C16H23ClFN3/c1-11(17)15-19-13-8-12(18)6-7-14(13)21(15)10-16(2,3)9-20(4)5/h6-8,11H,9-10H2,1-5H3
InChIKeyNMTRGHOJIUOWNH-UHFFFAOYSA-N
MW311.83 g/mol
LogP4.06
Rot. Bonds5

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

3-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine (PubChem CID 43666167) has the molecular formula C16H23ClFN3 and a molecular weight of 311.83 g/mol. Its IUPAC name is 3-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
PubChem CID43666167
Molecular FormulaC16H23ClFN3
Molecular Weight311.83 g/mol
Exact Mass311.16
IUPAC Name3-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
SMILESCC(Cl)c1nc2cc(F)ccc2n1CC(C)(C)CN(C)C
InChIInChI=1S/C16H23ClFN3/c1-11(17)15-19-13-8-12(18)6-7-14(13)21(15)10-16(2,3)9-20(4)5/h6-8,11H,9-10H2,1-5H3
InChIKeyNMTRGHOJIUOWNH-UHFFFAOYSA-N
XLogP4.06
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 54.06
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

2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
CID 104763471
3-[2-(2-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
CID 43666168
2-(1-chloroethyl)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
CID 63960208
2-(1-chloroethyl)-1-(2-ethoxypropyl)-5-fluorobenzimidazole
CID 113477854
2-(1-chloroethyl)-5-fluoro-1-(furan-2-ylmethyl)benzimidazole
CID 43666310
2-(1-chloroethyl)-5-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82874425
2-(1-chloroethyl)-5-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 60902916
2-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole
CID 103462960
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
2-chloro-5-fluoro-1-(2-methylpropyl)benzimidazole
CID 84791133

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine?
The IUPAC name of 3-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine (CID 43666167) is 3-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine.
What is the SMILES notation for 3-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine?
The canonical SMILES for 3-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine is CC(Cl)c1nc2cc(F)ccc2n1CC(C)(C)CN(C)C.
What is the InChIKey of 3-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine?
The InChIKey is NMTRGHOJIUOWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN3/c1-11(17)15-19-13-8-12(18)6-7-14(13)21(15)10-16(2,3)9-20(4)5/h6-8,11H,9-10H2,1-5H3.
What are the key properties of 3-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine?
3-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine has a molecular weight of 311.83 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine is sourced from PubChem (CID 43666167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).