2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine

C13H15FN2S — CID 115066689

IUPAC2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
SMILESNC1CCC2N=C(c3cccc(F)c3)SC2C1
InChIInChI=1S/C13H15FN2S/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-3,6,10-12H,4-5,7,15H2
InChIKeyAAHPWHMAFVNOQJ-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.57
Rot. Bonds1

About 2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine

2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine (PubChem CID 115066689) has the molecular formula C13H15FN2S and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
PubChem CID115066689
Molecular FormulaC13H15FN2S
Molecular Weight250.34 g/mol
Exact Mass250.09
IUPAC Name2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
SMILESNC1CCC2N=C(c3cccc(F)c3)SC2C1
InChIInChI=1S/C13H15FN2S/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-3,6,10-12H,4-5,7,15H2
InChIKeyAAHPWHMAFVNOQJ-UHFFFAOYSA-N
XLogP2.57
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Phenyl-3a,4,5,6,7,7a-hexahydro-benzothiazole
CID 263630
Benzothiazole, 3a,4,5,6,7,7a-hexahydro-2-phenyl-, cis-
CID 3059924
7a-fluoro-2-phenyl-4,5,6,7-tetrahydro-3aH-1,3-benzothiazol-3-ium
CID 134857405
2-[4-(4-Fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]ethanamine
CID 69949423
4-(Fluoromethyl)-2-(2-fluorophenyl)-4,5-dihydro-1,3-thiazole
CID 141363839
4-[2-(4-Fluorophenyl)ethyl]-2-phenyl-4,5-dihydro-1,3-thiazole
CID 152283663
2-Phenyl-aminothiazoline
CID 129784200
2-(2-Fluorophenyl) amino-5,6-dihydro-4h-1,3 thiazine hydrobromide
CID 129831684
[2-[3-(Trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine
CID 115066673
[2-(3-Fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine
CID 115066676
2-[3-(Trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine
CID 115066686
[2-[2-(Trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine
CID 115066701

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine (CID 115066689) is 2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine is NC1CCC2N=C(c3cccc(F)c3)SC2C1.
What is the InChIKey of 2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine?
The InChIKey is AAHPWHMAFVNOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2S/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-3,6,10-12H,4-5,7,15H2.
What are the key properties of 2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine?
2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine has a molecular weight of 250.34 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-amine is sourced from PubChem (CID 115066689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).