5-chloro-N-[3-(trifluoromethyl)cyclohexyl]-2,1,3-benzothiadiazol-4-amine

C13H13ClF3N3S — CID 65474043

IUPAC5-chloro-N-[3-(trifluoromethyl)cyclohexyl]-2,1,3-benzothiadiazol-4-amine
SMILESFC(F)(F)C1CCCC(Nc2c(Cl)ccc3nsnc23)C1
InChIInChI=1S/C13H13ClF3N3S/c14-9-4-5-10-12(20-21-19-10)11(9)18-8-3-1-2-7(6-8)13(15,16)17/h4-5,7-8,18H,1-3,6H2
InChIKeyNWPCRVNSTAOHDK-UHFFFAOYSA-N
MW335.78 g/mol
LogP4.88
Rot. Bonds2

About 5-chloro-N-[3-(trifluoromethyl)cyclohexyl]-2,1,3-benzothiadiazol-4-amine

5-chloro-N-[3-(trifluoromethyl)cyclohexyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 65474043) has the molecular formula C13H13ClF3N3S and a molecular weight of 335.78 g/mol. Its IUPAC name is 5-chloro-N-[3-(trifluoromethyl)cyclohexyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-[3-(trifluoromethyl)cyclohexyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID65474043
Molecular FormulaC13H13ClF3N3S
Molecular Weight335.78 g/mol
Exact Mass335.05
IUPAC Name5-chloro-N-[3-(trifluoromethyl)cyclohexyl]-2,1,3-benzothiadiazol-4-amine
SMILESFC(F)(F)C1CCCC(Nc2c(Cl)ccc3nsnc23)C1
InChIInChI=1S/C13H13ClF3N3S/c14-9-4-5-10-12(20-21-19-10)11(9)18-8-3-1-2-7(6-8)13(15,16)17/h4-5,7-8,18H,1-3,6H2
InChIKeyNWPCRVNSTAOHDK-UHFFFAOYSA-N
XLogP4.88
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 54.88
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-(trifluoromethyl)cyclohexyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-[3-(trifluoromethyl)cyclohexyl]-2,1,3-benzothiadiazol-4-amine (CID 65474043) is 5-chloro-N-[3-(trifluoromethyl)cyclohexyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-[3-(trifluoromethyl)cyclohexyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-[3-(trifluoromethyl)cyclohexyl]-2,1,3-benzothiadiazol-4-amine is FC(F)(F)C1CCCC(Nc2c(Cl)ccc3nsnc23)C1.
What is the InChIKey of 5-chloro-N-[3-(trifluoromethyl)cyclohexyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is NWPCRVNSTAOHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3S/c14-9-4-5-10-12(20-21-19-10)11(9)18-8-3-1-2-7(6-8)13(15,16)17/h4-5,7-8,18H,1-3,6H2.
What are the key properties of 5-chloro-N-[3-(trifluoromethyl)cyclohexyl]-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-[3-(trifluoromethyl)cyclohexyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 335.78 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(trifluoromethyl)cyclohexyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65474043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).