7-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

C13H11F3N2S — CID 79625621

IUPAC7-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESNc1nc2c(s1)C(c1cc(F)c(F)cc1F)CCC2
InChIInChI=1S/C13H11F3N2S/c14-8-5-10(16)9(15)4-7(8)6-2-1-3-11-12(6)19-13(17)18-11/h4-6H,1-3H2,(H2,17,18)
InChIKeyAMERCQWMHVSGCO-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.61
Rot. Bonds1

About 7-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine

7-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 79625621) has the molecular formula C13H11F3N2S and a molecular weight of 284.31 g/mol. Its IUPAC name is 7-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name7-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID79625621
Molecular FormulaC13H11F3N2S
Molecular Weight284.31 g/mol
Exact Mass284.06
IUPAC Name7-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESNc1nc2c(s1)C(c1cc(F)c(F)cc1F)CCC2
InChIInChI=1S/C13H11F3N2S/c14-8-5-10(16)9(15)4-7(8)6-2-1-3-11-12(6)19-13(17)18-11/h4-6H,1-3H2,(H2,17,18)
InChIKeyAMERCQWMHVSGCO-UHFFFAOYSA-N
XLogP3.61
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

7-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79625169
7-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 115564801
7-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79624951
7-[4-chloro-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79626367
7-(2,5-dichloro-4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 104727929
7-(3,5-dichlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79625918
6-(2-fluoro-5-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-amine
CID 79632646
7-(2,4,6-tribromophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79625093
7-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79625310
2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-5-bromobenzonitrile
CID 82703534
7-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 162743847
7-(3-bromoquinolin-8-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 116785345

Frequently Asked Questions

What is the IUPAC name of 7-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of 7-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 79625621) is 7-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 7-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for 7-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is Nc1nc2c(s1)C(c1cc(F)c(F)cc1F)CCC2.
What is the InChIKey of 7-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is AMERCQWMHVSGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2S/c14-8-5-10(16)9(15)4-7(8)6-2-1-3-11-12(6)19-13(17)18-11/h4-6H,1-3H2,(H2,17,18).
What are the key properties of 7-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
7-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 284.31 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79625621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).