2-(chloromethyl)-4-fluoro-1-(thiolan-3-ylmethyl)benzimidazole

C13H14ClFN2S — CID 107297263

IUPAC2-(chloromethyl)-4-fluoro-1-(thiolan-3-ylmethyl)benzimidazole
SMILESFc1cccc2c1nc(CCl)n2CC1CCSC1
InChIInChI=1S/C13H14ClFN2S/c14-6-12-16-13-10(15)2-1-3-11(13)17(12)7-9-4-5-18-8-9/h1-3,9H,4-8H2
InChIKeyMRIHUQNARZOSGO-UHFFFAOYSA-N
MW284.79 g/mol
LogP3.67
Rot. Bonds3

About 2-(chloromethyl)-4-fluoro-1-(thiolan-3-ylmethyl)benzimidazole

2-(chloromethyl)-4-fluoro-1-(thiolan-3-ylmethyl)benzimidazole (PubChem CID 107297263) has the molecular formula C13H14ClFN2S and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-(chloromethyl)-4-fluoro-1-(thiolan-3-ylmethyl)benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-fluoro-1-(thiolan-3-ylmethyl)benzimidazole
PubChem CID107297263
Molecular FormulaC13H14ClFN2S
Molecular Weight284.79 g/mol
Exact Mass284.06
IUPAC Name2-(chloromethyl)-4-fluoro-1-(thiolan-3-ylmethyl)benzimidazole
SMILESFc1cccc2c1nc(CCl)n2CC1CCSC1
InChIInChI=1S/C13H14ClFN2S/c14-6-12-16-13-10(15)2-1-3-11(13)17(12)7-9-4-5-18-8-9/h1-3,9H,4-8H2
InChIKeyMRIHUQNARZOSGO-UHFFFAOYSA-N
XLogP3.67
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-4-fluoro-1-[(3-methylcyclopentyl)methyl]benzimidazole
CID 107414406
2-[4-fluoro-1-(thiolan-3-ylmethyl)benzimidazol-2-yl]sulfanylacetic acid
CID 107297122
4-[2-[2-(chloromethyl)-4-fluorobenzimidazol-1-yl]ethyl]thiomorpholine
CID 106326548
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-4-fluorobenzimidazole
CID 66410407
2-(2-chloroethyl)-4-fluoro-1-(oxan-4-ylmethyl)benzimidazole
CID 63713674
2-(chloromethyl)-4-fluoro-1-(2,2,2-trifluoroethyl)benzimidazole
CID 60789839
2-(chloromethyl)-3-(thiolan-3-ylmethyl)benzimidazole-5-carbonitrile
CID 107297311
2-(chloromethyl)-4-fluoro-1-pentylbenzimidazole
CID 54920921
2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-3-yl)benzimidazole
CID 61222380
2-(2-chloroethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]-4-fluorobenzimidazole
CID 60790466
2-(chloromethyl)-1-(cyclohexylmethyl)-4,6-difluorobenzimidazole
CID 115509193
2-(chloromethyl)-4-fluoro-1-(1-methylpiperidin-4-yl)benzimidazole
CID 60788770

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-fluoro-1-(thiolan-3-ylmethyl)benzimidazole?
The IUPAC name of 2-(chloromethyl)-4-fluoro-1-(thiolan-3-ylmethyl)benzimidazole (CID 107297263) is 2-(chloromethyl)-4-fluoro-1-(thiolan-3-ylmethyl)benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-4-fluoro-1-(thiolan-3-ylmethyl)benzimidazole?
The canonical SMILES for 2-(chloromethyl)-4-fluoro-1-(thiolan-3-ylmethyl)benzimidazole is Fc1cccc2c1nc(CCl)n2CC1CCSC1.
What is the InChIKey of 2-(chloromethyl)-4-fluoro-1-(thiolan-3-ylmethyl)benzimidazole?
The InChIKey is MRIHUQNARZOSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2S/c14-6-12-16-13-10(15)2-1-3-11(13)17(12)7-9-4-5-18-8-9/h1-3,9H,4-8H2.
What are the key properties of 2-(chloromethyl)-4-fluoro-1-(thiolan-3-ylmethyl)benzimidazole?
2-(chloromethyl)-4-fluoro-1-(thiolan-3-ylmethyl)benzimidazole has a molecular weight of 284.79 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-fluoro-1-(thiolan-3-ylmethyl)benzimidazole is sourced from PubChem (CID 107297263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).