4,5,7-trifluoro-6-methoxy-2,1,3-benzothiadiazole

C7H3F3N2OS — CID 132839309

IUPAC4,5,7-trifluoro-6-methoxy-2,1,3-benzothiadiazole
SMILESCOc1c(F)c(F)c2nsnc2c1F
InChIInChI=1S/C7H3F3N2OS/c1-13-7-3(9)2(8)5-6(4(7)10)12-14-11-5/h1H3
InChIKeyZDAIBTHRLOUSNZ-UHFFFAOYSA-N
MW220.17 g/mol
LogP2.12
Rot. Bonds1

About 4,5,7-trifluoro-6-methoxy-2,1,3-benzothiadiazole

4,5,7-trifluoro-6-methoxy-2,1,3-benzothiadiazole (PubChem CID 132839309) has the molecular formula C7H3F3N2OS and a molecular weight of 220.17 g/mol. Its IUPAC name is 4,5,7-trifluoro-6-methoxy-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,5,7-trifluoro-6-methoxy-2,1,3-benzothiadiazole
PubChem CID132839309
Molecular FormulaC7H3F3N2OS
Molecular Weight220.17 g/mol
Exact Mass219.99
IUPAC Name4,5,7-trifluoro-6-methoxy-2,1,3-benzothiadiazole
SMILESCOc1c(F)c(F)c2nsnc2c1F
InChIInChI=1S/C7H3F3N2OS/c1-13-7-3(9)2(8)5-6(4(7)10)12-14-11-5/h1H3
InChIKeyZDAIBTHRLOUSNZ-UHFFFAOYSA-N
XLogP2.12
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.17
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4,5,6,7,8,9-hexafluorobenzo[g][2,1,3]benzothiadiazole
CID 134909937
4,7-dibromo-5-methoxy-6-methyl-2,1,3-benzothiadiazole
CID 90084924
1,2-dichloro-3,4,6-trifluoro-5-methoxybenzene
CID 71389282
(2,3,5,6-tetrafluoro-4-methoxyphenyl) 2,2-dimethylpropanoate
CID 130411288
2,3,5,6-tetrafluoro-N,4-dimethoxyaniline
CID 87932656
1-ethenyl-2,3,5,6-tetrafluoro-4-methoxybenzene
CID 71669119
2,3,5,6-tetrafluoro-4-methoxybenzaldehyde
CID 91620939
(2,4,5-trifluoro-3-methoxy-6-methylphenyl)phosphane
CID 130350721
1-(1-bromoethyl)-2,3,5,6-tetrafluoro-4-methoxybenzene
CID 174395450
5,7,8-trifluoro-2,4-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,6-dimethoxyquinoline
CID 162536667
(2,3,5,6-tetrafluoro-4-methoxyphenyl)-bis(2,3,5,6-tetrafluoro-4-methylphenyl)borane
CID 177045759
1,2,4,5-tetrafluoro-3-methoxy-6-nitrobenzene
CID 4261372

Frequently Asked Questions

What is the IUPAC name of 4,5,7-trifluoro-6-methoxy-2,1,3-benzothiadiazole?
The IUPAC name of 4,5,7-trifluoro-6-methoxy-2,1,3-benzothiadiazole (CID 132839309) is 4,5,7-trifluoro-6-methoxy-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,5,7-trifluoro-6-methoxy-2,1,3-benzothiadiazole?
The canonical SMILES for 4,5,7-trifluoro-6-methoxy-2,1,3-benzothiadiazole is COc1c(F)c(F)c2nsnc2c1F.
What is the InChIKey of 4,5,7-trifluoro-6-methoxy-2,1,3-benzothiadiazole?
The InChIKey is ZDAIBTHRLOUSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F3N2OS/c1-13-7-3(9)2(8)5-6(4(7)10)12-14-11-5/h1H3.
What are the key properties of 4,5,7-trifluoro-6-methoxy-2,1,3-benzothiadiazole?
4,5,7-trifluoro-6-methoxy-2,1,3-benzothiadiazole has a molecular weight of 220.17 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trifluoro-6-methoxy-2,1,3-benzothiadiazole is sourced from PubChem (CID 132839309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).