4,5,6-trifluoro-N-phenyl-1,3-benzothiazol-2-amine

C13H7F3N2S — CID 82549676

IUPAC4,5,6-trifluoro-N-phenyl-1,3-benzothiazol-2-amine
SMILESFc1cc2sc(Nc3ccccc3)nc2c(F)c1F
InChIInChI=1S/C13H7F3N2S/c14-8-6-9-12(11(16)10(8)15)18-13(19-9)17-7-4-2-1-3-5-7/h1-6H,(H,17,18)
InChIKeyKCOHOTZYWQPADF-UHFFFAOYSA-N
MW280.27 g/mol
LogP4.46
Rot. Bonds2

About 4,5,6-trifluoro-N-phenyl-1,3-benzothiazol-2-amine

4,5,6-trifluoro-N-phenyl-1,3-benzothiazol-2-amine (PubChem CID 82549676) has the molecular formula C13H7F3N2S and a molecular weight of 280.27 g/mol. Its IUPAC name is 4,5,6-trifluoro-N-phenyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4,5,6-trifluoro-N-phenyl-1,3-benzothiazol-2-amine
PubChem CID82549676
Molecular FormulaC13H7F3N2S
Molecular Weight280.27 g/mol
Exact Mass280.03
IUPAC Name4,5,6-trifluoro-N-phenyl-1,3-benzothiazol-2-amine
SMILESFc1cc2sc(Nc3ccccc3)nc2c(F)c1F
InChIInChI=1S/C13H7F3N2S/c14-8-6-9-12(11(16)10(8)15)18-13(19-9)17-7-4-2-1-3-5-7/h1-6H,(H,17,18)
InChIKeyKCOHOTZYWQPADF-UHFFFAOYSA-N
XLogP4.46
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4,6-dichloro-N-phenyl-1,3-benzothiazol-2-amine
CID 82549581
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 4-phenylbenzoate
CID 23761304
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-hydroxybenzoate
CID 7798207
2-(4-methylphenyl)-N-(4,5,6-trifluoro-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 2388075
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] naphthalene-2-carboxylate
CID 23908095
N-(2-anilino-1,3-benzothiazol-4-yl)-2-(3,5-difluorophenyl)acetamide
CID 24759814
4-chloro-N-phenyl-5-[(E)-[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]-1,3-thiazol-2-amine
CID 135576309
N-(4-fluorophenyl)-4-methyl-1,3-benzothiazol-2-amine
CID 78908944
2-N,7-N-diphenyl-[1,3]thiazolo[5,4-d]pyrimidine-2,7-diamine
CID 11529827
1-(2-anilino-1,3-benzothiazol-6-yl)-3-(2,6-difluorophenyl)urea
CID 24760834
5-(3,4-difluorophenyl)-N-phenyl-1,3,4-thiadiazol-2-amine
CID 23878745
N-(4-fluorophenyl)-4,6-dimethoxy-1,3-benzothiazol-2-amine
CID 43968741

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trifluoro-N-phenyl-1,3-benzothiazol-2-amine?
The IUPAC name of 4,5,6-trifluoro-N-phenyl-1,3-benzothiazol-2-amine (CID 82549676) is 4,5,6-trifluoro-N-phenyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4,5,6-trifluoro-N-phenyl-1,3-benzothiazol-2-amine?
The canonical SMILES for 4,5,6-trifluoro-N-phenyl-1,3-benzothiazol-2-amine is Fc1cc2sc(Nc3ccccc3)nc2c(F)c1F.
What is the InChIKey of 4,5,6-trifluoro-N-phenyl-1,3-benzothiazol-2-amine?
The InChIKey is KCOHOTZYWQPADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2S/c14-8-6-9-12(11(16)10(8)15)18-13(19-9)17-7-4-2-1-3-5-7/h1-6H,(H,17,18).
What are the key properties of 4,5,6-trifluoro-N-phenyl-1,3-benzothiazol-2-amine?
4,5,6-trifluoro-N-phenyl-1,3-benzothiazol-2-amine has a molecular weight of 280.27 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trifluoro-N-phenyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 82549676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).