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

C9H7ClF3N3S — CID 65475272

IUPAC5-chloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine
SMILESFC(F)(F)CCNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C9H7ClF3N3S/c10-5-1-2-6-8(16-17-15-6)7(5)14-4-3-9(11,12)13/h1-2,14H,3-4H2
InChIKeyGJZCRDFFRQUFAR-UHFFFAOYSA-N
MW281.69 g/mol
LogP3.71
Rot. Bonds3

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

5-chloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 65475272) has the molecular formula C9H7ClF3N3S and a molecular weight of 281.69 g/mol. Its IUPAC name is 5-chloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine
PubChem CID65475272
Molecular FormulaC9H7ClF3N3S
Molecular Weight281.69 g/mol
Exact Mass281.00
IUPAC Name5-chloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine
SMILESFC(F)(F)CCNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C9H7ClF3N3S/c10-5-1-2-6-8(16-17-15-6)7(5)14-4-3-9(11,12)13/h1-2,14H,3-4H2
InChIKeyGJZCRDFFRQUFAR-UHFFFAOYSA-N
XLogP3.71
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.69
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine (CID 65475272) is 5-chloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine is FC(F)(F)CCNc1c(Cl)ccc2nsnc12.
What is the InChIKey of 5-chloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is GJZCRDFFRQUFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N3S/c10-5-1-2-6-8(16-17-15-6)7(5)14-4-3-9(11,12)13/h1-2,14H,3-4H2.
What are the key properties of 5-chloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 281.69 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65475272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).