N-[2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine

C16H23ClFN3 — CID 43659969

IUPACN-[2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(CCn1c(CCl)nc2cc(F)ccc21)C(C)C
InChIInChI=1S/C16H23ClFN3/c1-11(2)20(12(3)4)7-8-21-15-6-5-13(18)9-14(15)19-16(21)10-17/h5-6,9,11-12H,7-8,10H2,1-4H3
InChIKeyVWFVFOGDDDDUSG-UHFFFAOYSA-N
MW311.83 g/mol
LogP4.03
Rot. Bonds6

About N-[2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine

N-[2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine (PubChem CID 43659969) has the molecular formula C16H23ClFN3 and a molecular weight of 311.83 g/mol. Its IUPAC name is N-[2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
PubChem CID43659969
Molecular FormulaC16H23ClFN3
Molecular Weight311.83 g/mol
Exact Mass311.16
IUPAC NameN-[2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(CCn1c(CCl)nc2cc(F)ccc21)C(C)C
InChIInChI=1S/C16H23ClFN3/c1-11(2)20(12(3)4)7-8-21-15-6-5-13(18)9-14(15)19-16(21)10-17/h5-6,9,11-12H,7-8,10H2,1-4H3
InChIKeyVWFVFOGDDDDUSG-UHFFFAOYSA-N
XLogP4.03
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 ≤ 54.03
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

N-[2-[2-(chloromethyl)benzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
CID 29075823
2-(chloromethyl)-5-fluoro-1-(7-methyloctyl)benzimidazole
CID 107817097
2-(chloromethyl)-5-fluoro-1-(4-fluorobutyl)benzimidazole
CID 90307136
N-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine
CID 55097963
2-(chloromethyl)-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazole
CID 43660106
methyl 3-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]propanoate
CID 61295205
5-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]pentanamide
CID 106240434
2-(chloromethyl)-5-fluoro-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole
CID 63828636
2-(chloromethyl)-1-(2,3-dimethylbutyl)-6-fluorobenzimidazole
CID 64596575
2-(chloromethyl)-6-fluoro-1-propylbenzimidazole
CID 62378241
2-(chloromethyl)-5-fluoro-1-(pyridin-4-ylmethyl)benzimidazole
CID 43660334
2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]-N,N-diethylacetamide
CID 82332381

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine (CID 43659969) is N-[2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine is CC(C)N(CCn1c(CCl)nc2cc(F)ccc21)C(C)C.
What is the InChIKey of N-[2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is VWFVFOGDDDDUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN3/c1-11(2)20(12(3)4)7-8-21-15-6-5-13(18)9-14(15)19-16(21)10-17/h5-6,9,11-12H,7-8,10H2,1-4H3.
What are the key properties of N-[2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine?
N-[2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 311.83 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(chloromethyl)-5-fluorobenzimidazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 43659969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).