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

C9H7ClF3N3OS — CID 65475647

IUPAC3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNc1c(Cl)ccc2nsnc12)C(F)(F)F
InChIInChI=1S/C9H7ClF3N3OS/c10-4-1-2-5-8(16-18-15-5)7(4)14-3-6(17)9(11,12)13/h1-2,6,14,17H,3H2
InChIKeyKCGFLZKHCBSIDI-UHFFFAOYSA-N
MW297.69 g/mol
LogP2.68
Rot. Bonds3

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

3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 65475647) has the molecular formula C9H7ClF3N3OS and a molecular weight of 297.69 g/mol. Its IUPAC name is 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol
PubChem CID65475647
Molecular FormulaC9H7ClF3N3OS
Molecular Weight297.69 g/mol
Exact Mass297.00
IUPAC Name3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CNc1c(Cl)ccc2nsnc12)C(F)(F)F
InChIInChI=1S/C9H7ClF3N3OS/c10-4-1-2-5-8(16-18-15-5)7(4)14-3-6(17)9(11,12)13/h1-2,6,14,17H,3H2
InChIKeyKCGFLZKHCBSIDI-UHFFFAOYSA-N
XLogP2.68
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.69
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol (CID 65475647) is 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol is OC(CNc1c(Cl)ccc2nsnc12)C(F)(F)F.
What is the InChIKey of 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is KCGFLZKHCBSIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N3OS/c10-4-1-2-5-8(16-18-15-5)7(4)14-3-6(17)9(11,12)13/h1-2,6,14,17H,3H2.
What are the key properties of 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol?
3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 297.69 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 65475647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).