[1-(difluoromethyl)benzimidazol-2-yl]methyl (3R)-1,1-dioxothiolane-3-carboxylate

C14H14F2N2O4S — CID 94618093

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl (3R)-1,1-dioxothiolane-3-carboxylate
SMILESO=C(OCc1nc2ccccc2n1C(F)F)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14F2N2O4S/c15-14(16)18-11-4-2-1-3-10(11)17-12(18)7-22-13(19)9-5-6-23(20,21)8-9/h1-4,9,14H,5-8H2/t9-/m0/s1
InChIKeyLKWLKJFHBZWXJL-VIFPVBQESA-N
MW344.34 g/mol
LogP1.91
Rot. Bonds4

About [1-(difluoromethyl)benzimidazol-2-yl]methyl (3R)-1,1-dioxothiolane-3-carboxylate

[1-(difluoromethyl)benzimidazol-2-yl]methyl (3R)-1,1-dioxothiolane-3-carboxylate (PubChem CID 94618093) has the molecular formula C14H14F2N2O4S and a molecular weight of 344.34 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl (3R)-1,1-dioxothiolane-3-carboxylate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl (3R)-1,1-dioxothiolane-3-carboxylate
PubChem CID94618093
Molecular FormulaC14H14F2N2O4S
Molecular Weight344.34 g/mol
Exact Mass344.06
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl (3R)-1,1-dioxothiolane-3-carboxylate
SMILESO=C(OCc1nc2ccccc2n1C(F)F)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C14H14F2N2O4S/c15-14(16)18-11-4-2-1-3-10(11)17-12(18)7-22-13(19)9-5-6-23(20,21)8-9/h1-4,9,14H,5-8H2/t9-/m0/s1
InChIKeyLKWLKJFHBZWXJL-VIFPVBQESA-N
XLogP1.91
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 24981758
1-(2,6-Difluorophenyl)-3H-[1,3]thiazolo[3,4-a]benzimidazol-3-yl acetate
CID 374283
2-[2-(methanesulfonylmethyl)-1H-1,3-benzodiazol-1-yl]acetic acid
CID 7063916
3-cyclopentylsulfonyl-N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-methylpropanamide
CID 45909642
2-[[1-(Difluoromethyl)benzimidazol-2-yl]methylsulfonyl]ethanol
CID 71857015
[5-Fluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methanol
CID 18334765
2-[2-(2,2-Dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetic acid
CID 68868994
Methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoate
CID 68871247
2-[2-(2,2-Dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonyl-2-methylpropanoic acid
CID 69162446
1-Ethyl-5-trifluoromethanesulfonyl-1h-benzoimidazole-2-carboxylic acid pentyl ester
CID 70153063
Methyl 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetate
CID 91095118
2-[2-(Trifluoromethyl)benzimidazol-1-yl]ethyl acetate
CID 139815584

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl (3R)-1,1-dioxothiolane-3-carboxylate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl (3R)-1,1-dioxothiolane-3-carboxylate (CID 94618093) is [1-(difluoromethyl)benzimidazol-2-yl]methyl (3R)-1,1-dioxothiolane-3-carboxylate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl (3R)-1,1-dioxothiolane-3-carboxylate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl (3R)-1,1-dioxothiolane-3-carboxylate is O=C(OCc1nc2ccccc2n1C(F)F)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl (3R)-1,1-dioxothiolane-3-carboxylate?
The InChIKey is LKWLKJFHBZWXJL-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14F2N2O4S/c15-14(16)18-11-4-2-1-3-10(11)17-12(18)7-22-13(19)9-5-6-23(20,21)8-9/h1-4,9,14H,5-8H2/t9-/m0/s1.
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl (3R)-1,1-dioxothiolane-3-carboxylate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl (3R)-1,1-dioxothiolane-3-carboxylate has a molecular weight of 344.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl (3R)-1,1-dioxothiolane-3-carboxylate is sourced from PubChem (CID 94618093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).