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

C13H9F5N2S — CID 115564801

IUPAC7-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESNc1nc2c(s1)C(c1c(F)c(F)c(F)c(F)c1F)CCC2
InChIInChI=1S/C13H9F5N2S/c14-7-6(8(15)10(17)11(18)9(7)16)4-2-1-3-5-12(4)21-13(19)20-5/h4H,1-3H2,(H2,19,20)
InChIKeySGXOBUXIDHVIQB-UHFFFAOYSA-N
MW320.29 g/mol
LogP3.89
Rot. Bonds1

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

7-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (PubChem CID 115564801) has the molecular formula C13H9F5N2S and a molecular weight of 320.29 g/mol. Its IUPAC name is 7-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name7-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
PubChem CID115564801
Molecular FormulaC13H9F5N2S
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC Name7-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
SMILESNc1nc2c(s1)C(c1c(F)c(F)c(F)c(F)c1F)CCC2
InChIInChI=1S/C13H9F5N2S/c14-7-6(8(15)10(17)11(18)9(7)16)4-2-1-3-5-12(4)21-13(19)20-5/h4H,1-3H2,(H2,19,20)
InChIKeySGXOBUXIDHVIQB-UHFFFAOYSA-N
XLogP3.89
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

7-(2,4,5-trifluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79625621
7-(2,4,6-trichlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79625310
7-(2,4,6-tribromophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79625093
7-(5-chloro-2-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79625169
7-(3,5-dichlorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79625918
7-(3-fluoro-4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79624951
7-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 162743847
7-(2,5-dichloro-4-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 104727929
7-[4-chloro-2-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 79626367
2-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)-5-bromobenzonitrile
CID 82703534
7-(4-chloro-3-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 107622754
6-(2-fluoro-5-methylphenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-amine
CID 79632646

Frequently Asked Questions

What is the IUPAC name of 7-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The IUPAC name of 7-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine (CID 115564801) is 7-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine.
What is the SMILES notation for 7-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The canonical SMILES for 7-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is Nc1nc2c(s1)C(c1c(F)c(F)c(F)c(F)c1F)CCC2.
What is the InChIKey of 7-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
The InChIKey is SGXOBUXIDHVIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F5N2S/c14-7-6(8(15)10(17)11(18)9(7)16)4-2-1-3-5-12(4)21-13(19)20-5/h4H,1-3H2,(H2,19,20).
What are the key properties of 7-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine?
7-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine has a molecular weight of 320.29 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3,4,5,6-pentafluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 115564801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).