N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine

C15H18FNOS — CID 80714327

IUPACN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESFc1cccc2c1SCCC2NC1CC2CCC1O2
InChIInChI=1S/C15H18FNOS/c16-11-3-1-2-10-12(6-7-19-15(10)11)17-13-8-9-4-5-14(13)18-9/h1-3,9,12-14,17H,4-8H2
InChIKeyLOCHZUDDZOZUQE-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.27
Rot. Bonds2

About N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine

N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80714327) has the molecular formula C15H18FNOS and a molecular weight of 279.38 g/mol. Its IUPAC name is N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80714327
Molecular FormulaC15H18FNOS
Molecular Weight279.38 g/mol
Exact Mass279.11
IUPAC NameN-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESFc1cccc2c1SCCC2NC1CC2CCC1O2
InChIInChI=1S/C15H18FNOS/c16-11-3-1-2-10-12(6-7-19-15(10)11)17-13-8-9-4-5-14(13)18-9/h1-3,9,12-14,17H,4-8H2
InChIKeyLOCHZUDDZOZUQE-UHFFFAOYSA-N
XLogP3.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80714327) is N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine is Fc1cccc2c1SCCC2NC1CC2CCC1O2.
What is the InChIKey of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is LOCHZUDDZOZUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNOS/c16-11-3-1-2-10-12(6-7-19-15(10)11)17-13-8-9-4-5-14(13)18-9/h1-3,9,12-14,17H,4-8H2.
What are the key properties of N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine?
N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 279.38 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80714327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).