5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine

C10H9ClF3N3OS — CID 65473699

IUPAC5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine
SMILESFC(F)(F)COCCNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C10H9ClF3N3OS/c11-6-1-2-7-9(17-19-16-7)8(6)15-3-4-18-5-10(12,13)14/h1-2,15H,3-5H2
InChIKeySMNCJGDPQWNSPI-UHFFFAOYSA-N
MW311.72 g/mol
LogP3.34
Rot. Bonds5

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

5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 65473699) has the molecular formula C10H9ClF3N3OS and a molecular weight of 311.72 g/mol. Its IUPAC name is 5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound Name5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine
PubChem CID65473699
Molecular FormulaC10H9ClF3N3OS
Molecular Weight311.72 g/mol
Exact Mass311.01
IUPAC Name5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine
SMILESFC(F)(F)COCCNc1c(Cl)ccc2nsnc12
InChIInChI=1S/C10H9ClF3N3OS/c11-6-1-2-7-9(17-19-16-7)8(6)15-3-4-18-5-10(12,13)14/h1-2,15H,3-5H2
InChIKeySMNCJGDPQWNSPI-UHFFFAOYSA-N
XLogP3.34
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,2-trifluoroacetamide
CID 9203833
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,3,3,3-pentafluoropropanamide
CID 108095278
5-Chloro-4-(2-oxazolidinylideneamino)-2,1,3-benzothiadiazole
CID 163536
2,2,2-trifluoroethyl N-(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamate
CID 65451748
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 65473324
5,7-dichloro-N-(2,2,2-trifluoroethyl)-2,1,3-benzothiadiazol-4-amine
CID 65473693
3-[(5,7-Dichloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol
CID 65473888
5-chloro-N-(2,2-difluoroethyl)-2,1,3-benzothiadiazol-4-amine
CID 65473903
5-chloro-N-[3-(trifluoromethyl)cyclohexyl]-2,1,3-benzothiadiazol-4-amine
CID 65474043
5-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine
CID 65474095
5-chloro-N-[4-(trifluoromethyl)cyclohexyl]-2,1,3-benzothiadiazol-4-amine
CID 65474440
5,7-dichloro-N-(2,2-difluoroethyl)-2,1,3-benzothiadiazol-4-amine
CID 65475053

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of 5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine (CID 65473699) is 5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for 5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for 5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine is FC(F)(F)COCCNc1c(Cl)ccc2nsnc12.
What is the InChIKey of 5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine?
The InChIKey is SMNCJGDPQWNSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3N3OS/c11-6-1-2-7-9(17-19-16-7)8(6)15-3-4-18-5-10(12,13)14/h1-2,15H,3-5H2.
What are the key properties of 5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine?
5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 311.72 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 65473699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).