5,7-dichloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine

C9H6Cl2F3N3S — CID 65475255

IUPAC5,7-dichloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine
SMILESFC(F)(F)CCNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C9H6Cl2F3N3S/c10-4-3-5(11)7-8(17-18-16-7)6(4)15-2-1-9(12,13)14/h3,15H,1-2H2
InChIKeyFMMRZMWRIHBTIW-UHFFFAOYSA-N
MW316.14 g/mol
LogP4.36
Rot. Bonds3

About 5,7-dichloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine

5,7-dichloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 65475255) has the molecular formula C9H6Cl2F3N3S and a molecular weight of 316.14 g/mol. Its IUPAC name is 5,7-dichloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5,7-dichloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine
PubChem CID65475255
Molecular FormulaC9H6Cl2F3N3S
Molecular Weight316.14 g/mol
Exact Mass314.96
IUPAC Name5,7-dichloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine
SMILESFC(F)(F)CCNc1c(Cl)cc(Cl)c2nsnc12
InChIInChI=1S/C9H6Cl2F3N3S/c10-4-3-5(11)7-8(17-18-16-7)6(4)15-2-1-9(12,13)14/h3,15H,1-2H2
InChIKeyFMMRZMWRIHBTIW-UHFFFAOYSA-N
XLogP4.36
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5,7-dichloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine (CID 65475255) is 5,7-dichloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5,7-dichloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5,7-dichloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine is FC(F)(F)CCNc1c(Cl)cc(Cl)c2nsnc12.
What is the InChIKey of 5,7-dichloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is FMMRZMWRIHBTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F3N3S/c10-4-3-5(11)7-8(17-18-16-7)6(4)15-2-1-9(12,13)14/h3,15H,1-2H2.
What are the key properties of 5,7-dichloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine?
5,7-dichloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 316.14 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65475255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).