N-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine

C12H16FNS — CID 43539246

IUPACN-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
SMILESCCNC1CCCSc2c(F)cccc21
InChIInChI=1S/C12H16FNS/c1-2-14-11-7-4-8-15-12-9(11)5-3-6-10(12)13/h3,5-6,11,14H,2,4,7-8H2,1H3
InChIKeyJJHJSAGFOJGMCF-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.36
Rot. Bonds2

About N-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine

N-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine (PubChem CID 43539246) has the molecular formula C12H16FNS and a molecular weight of 225.33 g/mol. Its IUPAC name is N-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine.

Molecular Properties

Compound NameN-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
PubChem CID43539246
Molecular FormulaC12H16FNS
Molecular Weight225.33 g/mol
Exact Mass225.10
IUPAC NameN-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine
SMILESCCNC1CCCSc2c(F)cccc21
InChIInChI=1S/C12H16FNS/c1-2-14-11-7-4-8-15-12-9(11)5-3-6-10(12)13/h3,5-6,11,14H,2,4,7-8H2,1H3
InChIKeyJJHJSAGFOJGMCF-UHFFFAOYSA-N
XLogP3.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

1-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propan-2-ol
CID 43776271
8-fluoro-N-(2-methylprop-2-enyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115575511
8-fluoro-N-[(E)-pent-3-enyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 113348557
8-bromo-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43539442
8-fluoro-N-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232589
4-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butan-2-ol
CID 64912576
N-[3-[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]methanesulfonamide
CID 103776635
N-ethyl-9-fluoro-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82886475
8-fluoro-N-(thiophen-2-ylmethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232596
2-[1-[[(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]cyclopropyl]ethanol
CID 114750757
8-fluoro-N-(2-methylsulfinylpropyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 115896118
N-(2-ethylcyclopropyl)-8-fluoro-3,4-dihydro-2H-thiochromen-4-amine
CID 113261603

Frequently Asked Questions

What is the IUPAC name of N-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine?
The IUPAC name of N-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine (CID 43539246) is N-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine.
What is the SMILES notation for N-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine?
The canonical SMILES for N-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine is CCNC1CCCSc2c(F)cccc21.
What is the InChIKey of N-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine?
The InChIKey is JJHJSAGFOJGMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNS/c1-2-14-11-7-4-8-15-12-9(11)5-3-6-10(12)13/h3,5-6,11,14H,2,4,7-8H2,1H3.
What are the key properties of N-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine?
N-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine has a molecular weight of 225.33 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-9-fluoro-2,3,4,5-tetrahydro-1-benzothiepin-5-amine is sourced from PubChem (CID 43539246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).