2-(2-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylthiophen-2-yl)methyl]benzimidazole

C16H16ClFN2S — CID 103593857

IUPAC2-(2-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylthiophen-2-yl)methyl]benzimidazole
SMILESCc1cc2c(cc1F)nc(CCCl)n2Cc1sccc1C
InChIInChI=1S/C16H16ClFN2S/c1-10-4-6-21-15(10)9-20-14-7-11(2)12(18)8-13(14)19-16(20)3-5-17/h4,6-8H,3,5,9H2,1-2H3
InChIKeyVDVZKUVQIOGZAA-UHFFFAOYSA-N
MW322.84 g/mol
LogP4.68
Rot. Bonds4

About 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylthiophen-2-yl)methyl]benzimidazole

2-(2-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylthiophen-2-yl)methyl]benzimidazole (PubChem CID 103593857) has the molecular formula C16H16ClFN2S and a molecular weight of 322.84 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylthiophen-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylthiophen-2-yl)methyl]benzimidazole
PubChem CID103593857
Molecular FormulaC16H16ClFN2S
Molecular Weight322.84 g/mol
Exact Mass322.07
IUPAC Name2-(2-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylthiophen-2-yl)methyl]benzimidazole
SMILESCc1cc2c(cc1F)nc(CCCl)n2Cc1sccc1C
InChIInChI=1S/C16H16ClFN2S/c1-10-4-6-21-15(10)9-20-14-7-11(2)12(18)8-13(14)19-16(20)3-5-17/h4,6-8H,3,5,9H2,1-2H3
InChIKeyVDVZKUVQIOGZAA-UHFFFAOYSA-N
XLogP4.68
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 54.68
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-(2-chloroethyl)-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carbonitrile
CID 104715890
5-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2-oxazole
CID 106420528
3-[[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407005
2-(2-chloroethyl)-5-fluoro-1-[2-(furan-2-yl)ethyl]-6-methylbenzimidazole
CID 103593513
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 103593576
2-(2-chloroethyl)-5-fluoro-6-methyl-1-(2-methylsulfanylpropyl)benzimidazole
CID 103593965
2-(2-chloroethyl)-1-(2-cyclopropylethyl)-5-fluoro-6-methylbenzimidazole
CID 103593824
2-(2-chloroethyl)-1-(cyclohexylmethyl)-5-fluoro-6-methylbenzimidazole
CID 103593396
2-(2-chloroethyl)-5-fluoro-1-(4-methoxybutyl)-6-methylbenzimidazole
CID 103593579
2-(2-chloroethyl)-5-fluoro-6-methyl-1-phenylbenzimidazole
CID 103593331
2-(2-chloroethyl)-5-fluoro-6-methyl-1-[2-(triazol-1-yl)ethyl]benzimidazole
CID 103593950
N-[2-[2-(2-chloroethyl)-5-fluoro-6-methylbenzimidazol-1-yl]ethyl]methanesulfonamide
CID 103593423

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylthiophen-2-yl)methyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylthiophen-2-yl)methyl]benzimidazole (CID 103593857) is 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylthiophen-2-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylthiophen-2-yl)methyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylthiophen-2-yl)methyl]benzimidazole is Cc1cc2c(cc1F)nc(CCCl)n2Cc1sccc1C.
What is the InChIKey of 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylthiophen-2-yl)methyl]benzimidazole?
The InChIKey is VDVZKUVQIOGZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2S/c1-10-4-6-21-15(10)9-20-14-7-11(2)12(18)8-13(14)19-16(20)3-5-17/h4,6-8H,3,5,9H2,1-2H3.
What are the key properties of 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylthiophen-2-yl)methyl]benzimidazole?
2-(2-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylthiophen-2-yl)methyl]benzimidazole has a molecular weight of 322.84 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5-fluoro-6-methyl-1-[(3-methylthiophen-2-yl)methyl]benzimidazole is sourced from PubChem (CID 103593857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).