4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine

C14H16BrClFN3S — CID 106326521

IUPAC4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
SMILESFc1cc2c(cc1Br)nc(CCl)n2CCN1CCSCC1
InChIInChI=1S/C14H16BrClFN3S/c15-10-7-12-13(8-11(10)17)20(14(9-16)18-12)2-1-19-3-5-21-6-4-19/h7-8H,1-6,9H2
InChIKeyMMDZTQNJZWMXRH-UHFFFAOYSA-N
MW392.73 g/mol
LogP3.73
Rot. Bonds4

About 4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine

4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine (PubChem CID 106326521) has the molecular formula C14H16BrClFN3S and a molecular weight of 392.73 g/mol. Its IUPAC name is 4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine.

Molecular Properties

Compound Name4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
PubChem CID106326521
Molecular FormulaC14H16BrClFN3S
Molecular Weight392.73 g/mol
Exact Mass390.99
IUPAC Name4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
SMILESFc1cc2c(cc1Br)nc(CCl)n2CCN1CCSCC1
InChIInChI=1S/C14H16BrClFN3S/c15-10-7-12-13(8-11(10)17)20(14(9-16)18-12)2-1-19-3-5-21-6-4-19/h7-8H,1-6,9H2
InChIKeyMMDZTQNJZWMXRH-UHFFFAOYSA-N
XLogP3.73
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.73
LogP ≤ 53.73
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-[2-(chloromethyl)-6-fluoro-5-iodobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326595
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
4-[2-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326548
5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-4-yl)methyl]benzimidazole
CID 66086361
4-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66088080
5-bromo-2-(chloromethyl)-1-(cyclobutylmethyl)-6-fluorobenzimidazole
CID 66088881
5-chloro-6-fluoro-1-(2-thiomorpholin-4-ylethyl)benzimidazol-2-amine
CID 106326375
3-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 66087104
5-bromo-2-(chloromethyl)-6-fluoro-1-[(1-methylpiperidin-3-yl)methyl]benzimidazole
CID 66086549
6-bromo-2-(chloromethyl)-1-(2-cyclopentylethyl)-5-fluorobenzimidazole
CID 116738831

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine?
The IUPAC name of 4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine (CID 106326521) is 4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine.
What is the SMILES notation for 4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine?
The canonical SMILES for 4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine is Fc1cc2c(cc1Br)nc(CCl)n2CCN1CCSCC1.
What is the InChIKey of 4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine?
The InChIKey is MMDZTQNJZWMXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClFN3S/c15-10-7-12-13(8-11(10)17)20(14(9-16)18-12)2-1-19-3-5-21-6-4-19/h7-8H,1-6,9H2.
What are the key properties of 4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine?
4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine has a molecular weight of 392.73 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-bromo-2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]thiomorpholine is sourced from PubChem (CID 106326521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).