[2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine

C14H17FN2S — CID 115066703

IUPAC[2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine
SMILESNCC1CCC2N=C(c3ccccc3F)SC2C1
InChIInChI=1S/C14H17FN2S/c15-11-4-2-1-3-10(11)14-17-12-6-5-9(8-16)7-13(12)18-14/h1-4,9,12-13H,5-8,16H2
InChIKeyHMUUYSFKBRPFMI-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.82
Rot. Bonds2

About [2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine

[2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine (PubChem CID 115066703) has the molecular formula C14H17FN2S and a molecular weight of 264.37 g/mol. Its IUPAC name is [2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine.

Molecular Properties

Compound Name[2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine
PubChem CID115066703
Molecular FormulaC14H17FN2S
Molecular Weight264.37 g/mol
Exact Mass264.11
IUPAC Name[2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine
SMILESNCC1CCC2N=C(c3ccccc3F)SC2C1
InChIInChI=1S/C14H17FN2S/c15-11-4-2-1-3-10(11)14-17-12-6-5-9(8-16)7-13(12)18-14/h1-4,9,12-13H,5-8,16H2
InChIKeyHMUUYSFKBRPFMI-UHFFFAOYSA-N
XLogP2.82
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine?
The IUPAC name of [2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine (CID 115066703) is [2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine.
What is the SMILES notation for [2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine?
The canonical SMILES for [2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine is NCC1CCC2N=C(c3ccccc3F)SC2C1.
What is the InChIKey of [2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine?
The InChIKey is HMUUYSFKBRPFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2S/c15-11-4-2-1-3-10(11)14-17-12-6-5-9(8-16)7-13(12)18-14/h1-4,9,12-13H,5-8,16H2.
What are the key properties of [2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine?
[2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine has a molecular weight of 264.37 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazol-6-yl]methanamine is sourced from PubChem (CID 115066703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).