2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole

C14H18ClFN2O — CID 63598932

IUPAC2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
SMILESCCCCCn1c(CCl)nc2cc(F)c(OC)cc21
InChIInChI=1S/C14H18ClFN2O/c1-3-4-5-6-18-12-8-13(19-2)10(16)7-11(12)17-14(18)9-15/h7-8H,3-6,9H2,1-2H3
InChIKeyBRDSTLOHSHMMBO-UHFFFAOYSA-N
MW284.76 g/mol
LogP4.11
Rot. Bonds6

About 2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole

2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole (PubChem CID 63598932) has the molecular formula C14H18ClFN2O and a molecular weight of 284.76 g/mol. Its IUPAC name is 2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
PubChem CID63598932
Molecular FormulaC14H18ClFN2O
Molecular Weight284.76 g/mol
Exact Mass284.11
IUPAC Name2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
SMILESCCCCCn1c(CCl)nc2cc(F)c(OC)cc21
InChIInChI=1S/C14H18ClFN2O/c1-3-4-5-6-18-12-8-13(19-2)10(16)7-11(12)17-14(18)9-15/h7-8H,3-6,9H2,1-2H3
InChIKeyBRDSTLOHSHMMBO-UHFFFAOYSA-N
XLogP4.11
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-5-fluoro-6-methoxy-1-(3-methylsulfanylpropyl)benzimidazole
CID 63959546
2-(chloromethyl)-5-fluoro-6-methoxy-1-[2-(2-methoxyethoxy)ethyl]benzimidazole
CID 63598961
2-(1-chloroethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole
CID 63597385
1-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]-N,N-dimethylpropan-2-amine
CID 63598965
ethyl 2-[2-(chloromethyl)-5-fluoro-6-methoxybenzimidazol-1-yl]acetate
CID 63599125
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
1-butan-2-yl-2-(chloromethyl)-5-fluoro-6-methoxybenzimidazole
CID 63598249
5-chloro-2-(chloromethyl)-1-octylbenzimidazole
CID 115569202
2-(chloromethyl)-5,6-dimethoxy-1-(2-methoxyethyl)benzimidazole
CID 83007863
2-(chloromethyl)-5-fluoro-6-methoxy-1-[(5-methylfuran-2-yl)methyl]benzimidazole
CID 63599148
2-(chloromethyl)-1-(2-ethoxyethyl)-5,6-dimethoxybenzimidazole
CID 83008681

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole (CID 63598932) is 2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole is CCCCCn1c(CCl)nc2cc(F)c(OC)cc21.
What is the InChIKey of 2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole?
The InChIKey is BRDSTLOHSHMMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O/c1-3-4-5-6-18-12-8-13(19-2)10(16)7-11(12)17-14(18)9-15/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole?
2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole has a molecular weight of 284.76 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-fluoro-6-methoxy-1-pentylbenzimidazole is sourced from PubChem (CID 63598932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).