N-[(3-bromo-4-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine

C13H7BrCl2FN3S — CID 43740971

IUPACN-[(3-bromo-4-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
SMILESFc1ccc(CNc2c(Cl)cc(Cl)c3nsnc23)cc1Br
InChIInChI=1S/C13H7BrCl2FN3S/c14-7-3-6(1-2-10(7)17)5-18-11-8(15)4-9(16)12-13(11)20-21-19-12/h1-4,18H,5H2
InChIKeyDYHMZJZBGXSRMY-UHFFFAOYSA-N
MW407.10 g/mol
LogP5.51
Rot. Bonds3

About N-[(3-bromo-4-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine

N-[(3-bromo-4-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine (PubChem CID 43740971) has the molecular formula C13H7BrCl2FN3S and a molecular weight of 407.10 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
PubChem CID43740971
Molecular FormulaC13H7BrCl2FN3S
Molecular Weight407.10 g/mol
Exact Mass404.89
IUPAC NameN-[(3-bromo-4-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine
SMILESFc1ccc(CNc2c(Cl)cc(Cl)c3nsnc23)cc1Br
InChIInChI=1S/C13H7BrCl2FN3S/c14-7-3-6(1-2-10(7)17)5-18-11-8(15)4-9(16)12-13(11)20-21-19-12/h1-4,18H,5H2
InChIKeyDYHMZJZBGXSRMY-UHFFFAOYSA-N
XLogP5.51
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.10
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine (CID 43740971) is N-[(3-bromo-4-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine is Fc1ccc(CNc2c(Cl)cc(Cl)c3nsnc23)cc1Br.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
The InChIKey is DYHMZJZBGXSRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2FN3S/c14-7-3-6(1-2-10(7)17)5-18-11-8(15)4-9(16)12-13(11)20-21-19-12/h1-4,18H,5H2.
What are the key properties of N-[(3-bromo-4-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine?
N-[(3-bromo-4-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine has a molecular weight of 407.10 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)methyl]-5,7-dichloro-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 43740971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).