1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,5-difluorobenzene-1,2-diamine

C12H7ClF2N4S — CID 115507083

IUPAC1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,5-difluorobenzene-1,2-diamine
SMILESNc1c(F)cc(F)cc1Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C12H7ClF2N4S/c13-6-1-2-8-12(19-20-18-8)11(6)17-9-4-5(14)3-7(15)10(9)16/h1-4,17H,16H2
InChIKeyLAQCLVQEMGKEQC-UHFFFAOYSA-N
MW312.73 g/mol
LogP3.95
Rot. Bonds2

About 1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,5-difluorobenzene-1,2-diamine

1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,5-difluorobenzene-1,2-diamine (PubChem CID 115507083) has the molecular formula C12H7ClF2N4S and a molecular weight of 312.73 g/mol. Its IUPAC name is 1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,5-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,5-difluorobenzene-1,2-diamine
PubChem CID115507083
Molecular FormulaC12H7ClF2N4S
Molecular Weight312.73 g/mol
Exact Mass312.00
IUPAC Name1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,5-difluorobenzene-1,2-diamine
SMILESNc1c(F)cc(F)cc1Nc1c(Cl)ccc2nsnc12
InChIInChI=1S/C12H7ClF2N4S/c13-6-1-2-8-12(19-20-18-8)11(6)17-9-4-5(14)3-7(15)10(9)16/h1-4,17H,16H2
InChIKeyLAQCLVQEMGKEQC-UHFFFAOYSA-N
XLogP3.95
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,5-difluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,5-difluorobenzene-1,2-diamine (CID 115507083) is 1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,5-difluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,5-difluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,5-difluorobenzene-1,2-diamine is Nc1c(F)cc(F)cc1Nc1c(Cl)ccc2nsnc12.
What is the InChIKey of 1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,5-difluorobenzene-1,2-diamine?
The InChIKey is LAQCLVQEMGKEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF2N4S/c13-6-1-2-8-12(19-20-18-8)11(6)17-9-4-5(14)3-7(15)10(9)16/h1-4,17H,16H2.
What are the key properties of 1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,5-difluorobenzene-1,2-diamine?
1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,5-difluorobenzene-1,2-diamine has a molecular weight of 312.73 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-3,5-difluorobenzene-1,2-diamine is sourced from PubChem (CID 115507083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).