2-[(2,3-difluorophenyl)methylsulfanyl]-5,6-difluoro-1H-benzimidazole

C14H8F4N2S — CID 52559013

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-5,6-difluoro-1H-benzimidazole
SMILESFc1cc2nc(SCc3cccc(F)c3F)[nH]c2cc1F
InChIInChI=1S/C14H8F4N2S/c15-8-3-1-2-7(13(8)18)6-21-14-19-11-4-9(16)10(17)5-12(11)20-14/h1-5H,6H2,(H,19,20)
InChIKeySQRAYQCJAPOWHW-UHFFFAOYSA-N
MW312.29 g/mol
LogP4.41
Rot. Bonds3

About 2-[(2,3-difluorophenyl)methylsulfanyl]-5,6-difluoro-1H-benzimidazole

2-[(2,3-difluorophenyl)methylsulfanyl]-5,6-difluoro-1H-benzimidazole (PubChem CID 52559013) has the molecular formula C14H8F4N2S and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-5,6-difluoro-1H-benzimidazole.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-5,6-difluoro-1H-benzimidazole
PubChem CID52559013
Molecular FormulaC14H8F4N2S
Molecular Weight312.29 g/mol
Exact Mass312.03
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-5,6-difluoro-1H-benzimidazole
SMILESFc1cc2nc(SCc3cccc(F)c3F)[nH]c2cc1F
InChIInChI=1S/C14H8F4N2S/c15-8-3-1-2-7(13(8)18)6-21-14-19-11-4-9(16)10(17)5-12(11)20-14/h1-5H,6H2,(H,19,20)
InChIKeySQRAYQCJAPOWHW-UHFFFAOYSA-N
XLogP4.41
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,3-difluorophenyl)methylsulfanyl]-1H-benzimidazole
CID 40739070
2-benzylsulfanyl-5,6-difluoro-1H-benzimidazole
CID 52558968
5,6-difluoro-2-prop-2-ynylsulfanyl-1H-benzimidazole
CID 84616894
3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-fluorobenzonitrile
CID 75397691
(5,6-difluoro-1H-benzimidazol-2-yl) thiohypoiodite
CID 155081912
3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile
CID 33361420
5,6-difluoro-2-[(1-methylimidazol-2-yl)methylsulfanyl]-1H-benzimidazole
CID 47364837
5,6-difluoro-2-[(2-fluorophenyl)methyl]-1H-benzimidazole
CID 60979569
2-[2-(benzenesulfonyl)ethylsulfanyl]-5,6-difluoro-1H-benzimidazole
CID 34382170
3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanoic acid
CID 84616870
2-[(2-fluorophenyl)methylsulfanyl]-4-methyl-1H-benzimidazole
CID 708450
2-[(2,3-difluorophenyl)methylsulfanyl]-5-methyl-1H-pyrimidin-6-one
CID 154832808

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-5,6-difluoro-1H-benzimidazole?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-5,6-difluoro-1H-benzimidazole (CID 52559013) is 2-[(2,3-difluorophenyl)methylsulfanyl]-5,6-difluoro-1H-benzimidazole.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-5,6-difluoro-1H-benzimidazole?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-5,6-difluoro-1H-benzimidazole is Fc1cc2nc(SCc3cccc(F)c3F)[nH]c2cc1F.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-5,6-difluoro-1H-benzimidazole?
The InChIKey is SQRAYQCJAPOWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4N2S/c15-8-3-1-2-7(13(8)18)6-21-14-19-11-4-9(16)10(17)5-12(11)20-14/h1-5H,6H2,(H,19,20).
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-5,6-difluoro-1H-benzimidazole?
2-[(2,3-difluorophenyl)methylsulfanyl]-5,6-difluoro-1H-benzimidazole has a molecular weight of 312.29 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylsulfanyl]-5,6-difluoro-1H-benzimidazole is sourced from PubChem (CID 52559013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).