1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine

C14H19ClFN3O — CID 63598965

IUPAC1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine
SMILESCOc1cc2c(cc1F)nc(CCl)n2CC(C)N(C)C
InChIInChI=1S/C14H19ClFN3O/c1-9(18(2)3)8-19-12-6-13(20-4)10(16)5-11(12)17-14(19)7-15/h5-6,9H,7-8H2,1-4H3
InChIKeyIRGNKNYXTQFNQP-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.87
Rot. Bonds5

About 1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine

1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine (PubChem CID 63598965) has the molecular formula C14H19ClFN3O and a molecular weight of 299.78 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine.

Molecular Properties

Compound Name1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine
PubChem CID63598965
Molecular FormulaC14H19ClFN3O
Molecular Weight299.78 g/mol
Exact Mass299.12
IUPAC Name1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine
SMILESCOc1cc2c(cc1F)nc(CCl)n2CC(C)N(C)C
InChIInChI=1S/C14H19ClFN3O/c1-9(18(2)3)8-19-12-6-13(20-4)10(16)5-11(12)17-14(19)7-15/h5-6,9H,7-8H2,1-4H3
InChIKeyIRGNKNYXTQFNQP-UHFFFAOYSA-N
XLogP2.87
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
CID 63598932
1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole
CID 63598249
ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate
CID 63599125
2-(chloromethyl)-5-fluoro-6-methoxy-1-[2-(2-methoxyethoxy)ethyl]benzimidazole
CID 63598961
2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole
CID 63959546
2-(chloromethyl)-1-(1-cyclopropylethyl)-5-fluoro-6-methoxybenzimidazole
CID 63597568
2-(chloromethyl)-5-fluoro-6-methoxy-1-[(5-methylfuran-2-yl)methyl]benzimidazole
CID 63599148
2-(1-chloroethyl)-1-ethyl-5-fluoro-6-methoxybenzimidazole
CID 63598588
2-(chloromethyl)-5-fluoro-6-methoxy-1-(oxan-2-ylmethyl)benzimidazole
CID 63598792
4-[2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]ethyl]-1,3-thiazole
CID 63825170
2-(chloromethyl)-5-fluoro-6-methoxy-1-(2-thiophen-2-ylethyl)benzimidazole
CID 63598420
4-[[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]methyl]-3H-1,3-thiazol-2-one
CID 106382671

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine?
The IUPAC name of 1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine (CID 63598965) is 1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine.
What is the SMILES notation for 1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine?
The canonical SMILES for 1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine is COc1cc2c(cc1F)nc(CCl)n2CC(C)N(C)C.
What is the InChIKey of 1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine?
The InChIKey is IRGNKNYXTQFNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFN3O/c1-9(18(2)3)8-19-12-6-13(20-4)10(16)5-11(12)17-14(19)7-15/h5-6,9H,7-8H2,1-4H3.
What are the key properties of 1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine?
1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine has a molecular weight of 299.78 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine is sourced from PubChem (CID 63598965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).