3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine

C15H20ClFIN3 — CID 106037367

IUPAC3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(C)CCCn1c(CCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C15H20ClFIN3/c1-10(2)20(3)5-4-6-21-14-7-11(17)12(18)8-13(14)19-15(21)9-16/h7-8,10H,4-6,9H2,1-3H3
InChIKeyNPXRMVAQXZYSBY-UHFFFAOYSA-N
MW423.70 g/mol
LogP4.25
Rot. Bonds6

About 3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine

3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine (PubChem CID 106037367) has the molecular formula C15H20ClFIN3 and a molecular weight of 423.70 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
PubChem CID106037367
Molecular FormulaC15H20ClFIN3
Molecular Weight423.70 g/mol
Exact Mass423.04
IUPAC Name3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
SMILESCC(C)N(C)CCCn1c(CCl)nc2cc(I)c(F)cc21
InChIInChI=1S/C15H20ClFIN3/c1-10(2)20(3)5-4-6-21-14-7-11(17)12(18)8-13(14)19-15(21)9-16/h7-8,10H,4-6,9H2,1-3H3
InChIKeyNPXRMVAQXZYSBY-UHFFFAOYSA-N
XLogP4.25
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.70
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5,6-dichloro-2-(chloromethyl)benzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
CID 106037447
2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 66095086
2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole
CID 66094885
4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66088080
2-(chloromethyl)-6-fluoro-5-iodo-1-(2-methylpentan-3-yl)benzimidazole
CID 66094669
2-(2-chloroethyl)-6-fluoro-5-iodo-1-(3-methylsulfonylpropyl)benzimidazole
CID 66095904
2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66100414
N-[2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]ethyl]-N-methylpropan-2-amine
CID 55097963
4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326595
3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 66087104
5-fluoro-6-iodo-3-[4-[methyl(propan-2-yl)amino]butyl]-1H-benzimidazole-2-thione
CID 66099776
2-(chloromethyl)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-6-fluoro-5-iodobenzimidazole
CID 115991015

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine (CID 106037367) is 3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine is CC(C)N(C)CCCn1c(CCl)nc2cc(I)c(F)cc21.
What is the InChIKey of 3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine?
The InChIKey is NPXRMVAQXZYSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFIN3/c1-10(2)20(3)5-4-6-21-14-7-11(17)12(18)8-13(14)19-15(21)9-16/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine?
3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine has a molecular weight of 423.70 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 106037367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).