3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol

C9H6Cl2F3N3OS — CID 65473888

IUPAC3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNc1c(Cl)cc(Cl)c2nsnc12)C(F)(F)F
InChIInChI=1S/C9H6Cl2F3N3OS/c10-3-1-4(11)7-8(17-19-16-7)6(3)15-2-5(18)9(12,13)14/h1,5,15,18H,2H2
InChIKeyRDMIWUTYHMASIA-UHFFFAOYSA-N
MW332.13 g/mol
LogP3.33
Rot. Bonds3

About 3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol

3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 65473888) has the molecular formula C9H6Cl2F3N3OS and a molecular weight of 332.13 g/mol. Its IUPAC name is 3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol
PubChem CID65473888
Molecular FormulaC9H6Cl2F3N3OS
Molecular Weight332.13 g/mol
Exact Mass330.96
IUPAC Name3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNc1c(Cl)cc(Cl)c2nsnc12)C(F)(F)F
InChIInChI=1S/C9H6Cl2F3N3OS/c10-3-1-4(11)7-8(17-19-16-7)6(3)15-2-5(18)9(12,13)14/h1,5,15,18H,2H2
InChIKeyRDMIWUTYHMASIA-UHFFFAOYSA-N
XLogP3.33
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.13
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2-methylpropanamide
CID 65474663
5,7-dichloro-N-(2-ethylhexyl)-2,1,3-benzothiadiazol-4-amine
CID 65475057
1-[[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]methyl]cyclopentan-1-ol
CID 65473688
2-[2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]ethoxy]ethanol
CID 65474474
5-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-2,2-dimethylpentanenitrile
CID 65473689
5,7-dichloro-N-[(2,4-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 43740909
5,7-dichloro-N-[(4-methylphenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 43740915
5,7-dichloro-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2,1,3-benzothiadiazol-4-amine
CID 65475634
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-phenylethanol
CID 65475457
5,7-dichloro-N-[2-(3-methylbutoxy)ethyl]-2,1,3-benzothiadiazol-4-amine
CID 65474670
2-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1-(4-chlorophenyl)ethanol
CID 65476042
1-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-3-methylbutan-2-ol
CID 114249504

Frequently Asked Questions

What is the IUPAC name of 3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol (CID 65473888) is 3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol is OC(CNc1c(Cl)cc(Cl)c2nsnc12)C(F)(F)F.
What is the InChIKey of 3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is RDMIWUTYHMASIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F3N3OS/c10-3-1-4(11)7-8(17-19-16-7)6(3)15-2-5(18)9(12,13)14/h1,5,15,18H,2H2.
What are the key properties of 3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 332.13 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 65473888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).