N-[3-(2-aminoethoxy)propyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine;hydrochloride

C19H21BrClF3N2OS — CID 157194540

IUPACN-[3-(2-aminoethoxy)propyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine;hydrochloride
SMILESCl.NCCOCCCNc1cc(C(F)(F)F)cc2c1Cc1ccc(Br)cc1S2
InChIInChI=1S/C19H20BrF3N2OS.ClH/c20-14-3-2-12-8-15-16(25-5-1-6-26-7-4-24)9-13(19(21,22)23)10-18(15)27-17(12)11-14;/h2-3,9-11,25H,1,4-8,24H2;1H
InChIKeyZAKXEQIWAFFQQY-UHFFFAOYSA-N
MW497.81 g/mol
LogP5.72
Rot. Bonds7

About N-[3-(2-aminoethoxy)propyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine;hydrochloride

N-[3-(2-aminoethoxy)propyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine;hydrochloride (PubChem CID 157194540) has the molecular formula C19H21BrClF3N2OS and a molecular weight of 497.81 g/mol. Its IUPAC name is N-[3-(2-aminoethoxy)propyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[3-(2-aminoethoxy)propyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine;hydrochloride
PubChem CID157194540
Molecular FormulaC19H21BrClF3N2OS
Molecular Weight497.81 g/mol
Exact Mass496.02
IUPAC NameN-[3-(2-aminoethoxy)propyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine;hydrochloride
SMILESCl.NCCOCCCNc1cc(C(F)(F)F)cc2c1Cc1ccc(Br)cc1S2
InChIInChI=1S/C19H20BrF3N2OS.ClH/c20-14-3-2-12-8-15-16(25-5-1-6-26-7-4-24)9-13(19(21,22)23)10-18(15)27-17(12)11-14;/h2-3,9-11,25H,1,4-8,24H2;1H
InChIKeyZAKXEQIWAFFQQY-UHFFFAOYSA-N
XLogP5.72
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminoethoxy)propyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine;hydrochloride?
The IUPAC name of N-[3-(2-aminoethoxy)propyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine;hydrochloride (CID 157194540) is N-[3-(2-aminoethoxy)propyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine;hydrochloride.
What is the SMILES notation for N-[3-(2-aminoethoxy)propyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine;hydrochloride?
The canonical SMILES for N-[3-(2-aminoethoxy)propyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine;hydrochloride is Cl.NCCOCCCNc1cc(C(F)(F)F)cc2c1Cc1ccc(Br)cc1S2.
What is the InChIKey of N-[3-(2-aminoethoxy)propyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine;hydrochloride?
The InChIKey is ZAKXEQIWAFFQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF3N2OS.ClH/c20-14-3-2-12-8-15-16(25-5-1-6-26-7-4-24)9-13(19(21,22)23)10-18(15)27-17(12)11-14;/h2-3,9-11,25H,1,4-8,24H2;1H.
What are the key properties of N-[3-(2-aminoethoxy)propyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine;hydrochloride?
N-[3-(2-aminoethoxy)propyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine;hydrochloride has a molecular weight of 497.81 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoethoxy)propyl]-6-bromo-3-(trifluoromethyl)-9H-thioxanthen-1-amine;hydrochloride is sourced from PubChem (CID 157194540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).