N,N-diethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride

C20H30ClF3N2S — CID 3043036

IUPACN,N-diethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride
SMILESCCN(CC)CCN1c2cc(C(F)(F)F)ccc2SC2CCCCCC21.Cl
InChIInChI=1S/C20H29F3N2S.ClH/c1-3-24(4-2)12-13-25-16-8-6-5-7-9-18(16)26-19-11-10-15(14-17(19)25)20(21,22)23;/h10-11,14,16,18H,3-9,12-13H2,1-2H3;1H
InChIKeySESJWTVAXGWWAK-UHFFFAOYSA-N
MW422.99 g/mol
LogP6.08
Rot. Bonds5

About N,N-diethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride

N,N-diethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride (PubChem CID 3043036) has the molecular formula C20H30ClF3N2S and a molecular weight of 422.99 g/mol. Its IUPAC name is N,N-diethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN,N-diethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride
PubChem CID3043036
Molecular FormulaC20H30ClF3N2S
Molecular Weight422.99 g/mol
Exact Mass422.18
IUPAC NameN,N-diethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride
SMILESCCN(CC)CCN1c2cc(C(F)(F)F)ccc2SC2CCCCCC21.Cl
InChIInChI=1S/C20H29F3N2S.ClH/c1-3-24(4-2)12-13-25-16-8-6-5-7-9-18(16)26-19-11-10-15(14-17(19)25)20(21,22)23;/h10-11,14,16,18H,3-9,12-13H2,1-2H3;1H
InChIKeySESJWTVAXGWWAK-UHFFFAOYSA-N
XLogP6.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.99
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-diethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride?
The IUPAC name of N,N-diethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride (CID 3043036) is N,N-diethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride.
What is the SMILES notation for N,N-diethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride?
The canonical SMILES for N,N-diethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride is CCN(CC)CCN1c2cc(C(F)(F)F)ccc2SC2CCCCCC21.Cl.
What is the InChIKey of N,N-diethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride?
The InChIKey is SESJWTVAXGWWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2S.ClH/c1-3-24(4-2)12-13-25-16-8-6-5-7-9-18(16)26-19-11-10-15(14-17(19)25)20(21,22)23;/h10-11,14,16,18H,3-9,12-13H2,1-2H3;1H.
What are the key properties of N,N-diethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride?
N,N-diethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride has a molecular weight of 422.99 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride is sourced from PubChem (CID 3043036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).