4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine

C14H16ClFIN3S — CID 106326595

IUPAC4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine
SMILESFc1cc2c(cc1I)nc(CCl)n2CCN1CCSCC1
InChIInChI=1S/C14H16ClFIN3S/c15-9-14-18-12-8-11(17)10(16)7-13(12)20(14)2-1-19-3-5-21-6-4-19/h7-8H,1-6,9H2
InChIKeyLYOBYMZZMWRXDE-UHFFFAOYSA-N
MW439.73 g/mol
LogP3.57
Rot. Bonds4

About 4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine

4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine (PubChem CID 106326595) has the molecular formula C14H16ClFIN3S and a molecular weight of 439.73 g/mol. Its IUPAC name is 4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine.

Molecular Properties

Compound Name4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine
PubChem CID106326595
Molecular FormulaC14H16ClFIN3S
Molecular Weight439.73 g/mol
Exact Mass438.98
IUPAC Name4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine
SMILESFc1cc2c(cc1I)nc(CCl)n2CCN1CCSCC1
InChIInChI=1S/C14H16ClFIN3S/c15-9-14-18-12-8-11(17)10(16)7-13(12)20(14)2-1-19-3-5-21-6-4-19/h7-8H,1-6,9H2
InChIKeyLYOBYMZZMWRXDE-UHFFFAOYSA-N
XLogP3.57
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.73
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326521
4-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326625
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
2-(chloromethyl)-6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazole
CID 66094885
4-[2-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326548
5-chloro-6-fluoro-1-(2-thiomorpholin-4-ylethyl)benzimidazol-2-amine
CID 106326375
3-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]-N-methyl-N-propan-2-ylpropan-1-amine
CID 106037367
2-(chloromethyl)-6-fluoro-5-iodo-1-[2-(3-methylbutoxy)ethyl]benzimidazole
CID 66095086
2-(chloromethyl)-6-fluoro-5-iodo-1-[(4-methylphenyl)methyl]benzimidazole
CID 66100414
6-fluoro-5-iodo-1-(2-morpholin-4-ylethyl)benzimidazol-2-amine
CID 66100782
2-(chloromethyl)-6-fluoro-5-iodo-1-(oxan-4-ylmethyl)benzimidazole
CID 66093863

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine?
The IUPAC name of 4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine (CID 106326595) is 4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine.
What is the SMILES notation for 4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine?
The canonical SMILES for 4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine is Fc1cc2c(cc1I)nc(CCl)n2CCN1CCSCC1.
What is the InChIKey of 4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine?
The InChIKey is LYOBYMZZMWRXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFIN3S/c15-9-14-18-12-8-11(17)10(16)7-13(12)20(14)2-1-19-3-5-21-6-4-19/h7-8H,1-6,9H2.
What are the key properties of 4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine?
4-[2-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine has a molecular weight of 439.73 g/mol, XLogP of 3.57, 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-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine is sourced from PubChem (CID 106326595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).