2-(1-chloroethyl)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole

C14H18ClFN2S — CID 63960208

IUPAC2-(1-chloroethyl)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
SMILESCSCC(C)Cn1c(C(C)Cl)nc2cc(F)ccc21
InChIInChI=1S/C14H18ClFN2S/c1-9(8-19-3)7-18-13-5-4-11(16)6-12(13)17-14(18)10(2)15/h4-6,9-10H,7-8H2,1-3H3
InChIKeyMBZZPMSUMQJOGS-UHFFFAOYSA-N
MW300.83 g/mol
LogP4.47
Rot. Bonds5

About 2-(1-chloroethyl)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole

2-(1-chloroethyl)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole (PubChem CID 63960208) has the molecular formula C14H18ClFN2S and a molecular weight of 300.83 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
PubChem CID63960208
Molecular FormulaC14H18ClFN2S
Molecular Weight300.83 g/mol
Exact Mass300.09
IUPAC Name2-(1-chloroethyl)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
SMILESCSCC(C)Cn1c(C(C)Cl)nc2cc(F)ccc21
InChIInChI=1S/C14H18ClFN2S/c1-9(8-19-3)7-18-13-5-4-11(16)6-12(13)17-14(18)10(2)15/h4-6,9-10H,7-8H2,1-3H3
InChIKeyMBZZPMSUMQJOGS-UHFFFAOYSA-N
XLogP4.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.47
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

5-bromo-2-(1-chloroethyl)-6-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole
CID 66087894
2-(1-chloroethyl)-1-(2-ethoxypropyl)-5-fluorobenzimidazole
CID 113477854
3-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N,N,2,2-tetramethylpropan-1-amine
CID 43666167
2-(1-chloroethyl)-5-fluoro-1-(2-methoxy-2-methylpropyl)benzimidazole
CID 104763471
2-(1-chloroethyl)-5-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 60902916
2-(1-chloroethyl)-5-fluoro-1-(furan-2-ylmethyl)benzimidazole
CID 43666310
2-(1-chloroethyl)-5-fluoro-1-[(1-methylpyrazol-3-yl)methyl]benzimidazole
CID 82874425
4-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]butanamide
CID 60863436
2-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]-N-cyclopropylacetamide
CID 43667749
2-chloro-5-fluoro-1-(2-methylpropyl)benzimidazole
CID 84791133
2-[[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]methyl]-5-methyl-1,3-oxazole
CID 106375758
5-chloro-2-(1-chloroethyl)-6-fluoro-1-(2,3,3-trimethylbutyl)benzimidazole
CID 83142345

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole?
The IUPAC name of 2-(1-chloroethyl)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole (CID 63960208) is 2-(1-chloroethyl)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole?
The canonical SMILES for 2-(1-chloroethyl)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole is CSCC(C)Cn1c(C(C)Cl)nc2cc(F)ccc21.
What is the InChIKey of 2-(1-chloroethyl)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole?
The InChIKey is MBZZPMSUMQJOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2S/c1-9(8-19-3)7-18-13-5-4-11(16)6-12(13)17-14(18)10(2)15/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole?
2-(1-chloroethyl)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole has a molecular weight of 300.83 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-fluoro-1-(2-methyl-3-methylsulfanylpropyl)benzimidazole is sourced from PubChem (CID 63960208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).