3-(3,5-difluorophenyl)-1H-2,1,3-benzothiadiazole

C12H8F2N2S — CID 91107989

IUPAC3-(3,5-difluorophenyl)-1H-2,1,3-benzothiadiazole
SMILESFc1cc(F)cc(N2SNc3ccccc32)c1
InChIInChI=1S/C12H8F2N2S/c13-8-5-9(14)7-10(6-8)16-12-4-2-1-3-11(12)15-17-16/h1-7,15H
InChIKeyWXPXKJABAWTDSX-UHFFFAOYSA-N
MW250.27 g/mol
LogP4.09
Rot. Bonds1

About 3-(3,5-difluorophenyl)-1H-2,1,3-benzothiadiazole

3-(3,5-difluorophenyl)-1H-2,1,3-benzothiadiazole (PubChem CID 91107989) has the molecular formula C12H8F2N2S and a molecular weight of 250.27 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-1H-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-1H-2,1,3-benzothiadiazole
PubChem CID91107989
Molecular FormulaC12H8F2N2S
Molecular Weight250.27 g/mol
Exact Mass250.04
IUPAC Name3-(3,5-difluorophenyl)-1H-2,1,3-benzothiadiazole
SMILESFc1cc(F)cc(N2SNc3ccccc32)c1
InChIInChI=1S/C12H8F2N2S/c13-8-5-9(14)7-10(6-8)16-12-4-2-1-3-11(12)15-17-16/h1-7,15H
InChIKeyWXPXKJABAWTDSX-UHFFFAOYSA-N
XLogP4.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluorophenyl)-1H-2,1,3-benzothiadiazole
CID 91064866
3-(2-fluoro-4-methylphenyl)-1H-2,1,3-benzothiadiazole
CID 90985658
3-(3-bromophenyl)-1H-2,1,3-benzothiadiazole
CID 91473343
3-(3-fluorophenyl)-1H-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 68896474
4-[(3,5-difluorophenyl)methyl]-3-methyl-2,3-dihydro-1H-quinoxaline
CID 105404987
3-methyl-1H-benzo[f][2,1,3]benzothiadiazole
CID 57208382
11-fluoro-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 168836129
fluoro(1,2,3,4,5,6-13C6)cyclohexatriene
CID 76973692
9-(3-carbazol-9-yl-5-fluorophenyl)carbazole
CID 59399166
1,3-difluorobenzene;1,4-difluorobenzene
CID 159873588
10-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]phenoxazine
CID 154935327
3-[4-(2-chlorophenyl)piperazin-1-yl]-5-fluoroaniline
CID 60877080

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-1H-2,1,3-benzothiadiazole?
The IUPAC name of 3-(3,5-difluorophenyl)-1H-2,1,3-benzothiadiazole (CID 91107989) is 3-(3,5-difluorophenyl)-1H-2,1,3-benzothiadiazole.
What is the SMILES notation for 3-(3,5-difluorophenyl)-1H-2,1,3-benzothiadiazole?
The canonical SMILES for 3-(3,5-difluorophenyl)-1H-2,1,3-benzothiadiazole is Fc1cc(F)cc(N2SNc3ccccc32)c1.
What is the InChIKey of 3-(3,5-difluorophenyl)-1H-2,1,3-benzothiadiazole?
The InChIKey is WXPXKJABAWTDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2S/c13-8-5-9(14)7-10(6-8)16-12-4-2-1-3-11(12)15-17-16/h1-7,15H.
What are the key properties of 3-(3,5-difluorophenyl)-1H-2,1,3-benzothiadiazole?
3-(3,5-difluorophenyl)-1H-2,1,3-benzothiadiazole has a molecular weight of 250.27 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-1H-2,1,3-benzothiadiazole is sourced from PubChem (CID 91107989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).