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

C18H26ClF3N2S — CID 3043034

IUPACN,N-dimethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride
SMILESCN(C)CCN1c2cc(C(F)(F)F)ccc2SC2CCCCCC21.Cl
InChIInChI=1S/C18H25F3N2S.ClH/c1-22(2)10-11-23-14-6-4-3-5-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21;/h8-9,12,14,16H,3-7,10-11H2,1-2H3;1H
InChIKeyWUTYMJMKSLYYND-UHFFFAOYSA-N
MW394.93 g/mol
LogP5.30
Rot. Bonds3

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

N,N-dimethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride (PubChem CID 3043034) has the molecular formula C18H26ClF3N2S and a molecular weight of 394.93 g/mol. Its IUPAC name is N,N-dimethyl-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-dimethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride
PubChem CID3043034
Molecular FormulaC18H26ClF3N2S
Molecular Weight394.93 g/mol
Exact Mass394.15
IUPAC NameN,N-dimethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride
SMILESCN(C)CCN1c2cc(C(F)(F)F)ccc2SC2CCCCCC21.Cl
InChIInChI=1S/C18H25F3N2S.ClH/c1-22(2)10-11-23-14-6-4-3-5-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21;/h8-9,12,14,16H,3-7,10-11H2,1-2H3;1H
InChIKeyWUTYMJMKSLYYND-UHFFFAOYSA-N
XLogP5.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.93
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-dimethyl-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-dimethyl-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-dimethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride (CID 3043034) is N,N-dimethyl-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-dimethyl-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-dimethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride is CN(C)CCN1c2cc(C(F)(F)F)ccc2SC2CCCCCC21.Cl.
What is the InChIKey of N,N-dimethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride?
The InChIKey is WUTYMJMKSLYYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2S.ClH/c1-22(2)10-11-23-14-6-4-3-5-7-16(14)24-17-9-8-13(12-15(17)23)18(19,20)21;/h8-9,12,14,16H,3-7,10-11H2,1-2H3;1H.
What are the key properties of N,N-dimethyl-2-[2-(trifluoromethyl)-6,7,8,9,10,10a-hexahydro-5aH-cyclohepta[b][1,4]benzothiazin-11-yl]ethanamine;hydrochloride?
N,N-dimethyl-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 394.93 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-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 3043034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).