4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine

C14H17ClFN3S — CID 106326625

IUPAC4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
SMILESFc1ccc2nc(CCl)n(CCN3CCSCC3)c2c1
InChIInChI=1S/C14H17ClFN3S/c15-10-14-17-12-2-1-11(16)9-13(12)19(14)4-3-18-5-7-20-8-6-18/h1-2,9H,3-8,10H2
InChIKeyHMKBPDMXMREBED-UHFFFAOYSA-N
MW313.83 g/mol
LogP2.96
Rot. Bonds4

About 4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine

4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine (PubChem CID 106326625) has the molecular formula C14H17ClFN3S and a molecular weight of 313.83 g/mol. Its IUPAC name is 4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine.

Molecular Properties

Compound Name4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
PubChem CID106326625
Molecular FormulaC14H17ClFN3S
Molecular Weight313.83 g/mol
Exact Mass313.08
IUPAC Name4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
SMILESFc1ccc2nc(CCl)n(CCN3CCSCC3)c2c1
InChIInChI=1S/C14H17ClFN3S/c15-10-14-17-12-2-1-11(16)9-13(12)19(14)4-3-18-5-7-20-8-6-18/h1-2,9H,3-8,10H2
InChIKeyHMKBPDMXMREBED-UHFFFAOYSA-N
XLogP2.96
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 52.96
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

4-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine
CID 106326623
4-[2-[2-(chloromethyl)-6-methylbenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326534
4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326521
4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326595
2-(chloromethyl)-6-fluoro-1-propylbenzimidazole
CID 62378241
4-[2-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326548
4-[2-[7-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]thiomorpholine
CID 106326545
2-(2-chloroethyl)-5-fluoro-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 62641115
4-[2-[2-(2-chloroethyl)benzimidazol-1-yl]ethyl]thiomorpholine
CID 106326564
2-(chloromethyl)-6-fluoro-1-(2-imidazol-1-ylethyl)benzimidazole
CID 62375839
2-(chloromethyl)-6-fluoro-1-(2-methylsulfonylethyl)benzimidazole
CID 62377036
2-(chloromethyl)-1-[2-(4-chlorophenyl)ethyl]-6-fluorobenzimidazole
CID 63545395

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine?
The IUPAC name of 4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine (CID 106326625) is 4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine.
What is the SMILES notation for 4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine?
The canonical SMILES for 4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine is Fc1ccc2nc(CCl)n(CCN3CCSCC3)c2c1.
What is the InChIKey of 4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine?
The InChIKey is HMKBPDMXMREBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3S/c15-10-14-17-12-2-1-11(16)9-13(12)19(14)4-3-18-5-7-20-8-6-18/h1-2,9H,3-8,10H2.
What are the key properties of 4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine?
4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine has a molecular weight of 313.83 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine is sourced from PubChem (CID 106326625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).