2-methyl-1-[3-[3-(trifluoromethyl)phenyl]thiomorpholin-4-yl]propan-2-amine;hydrochloride

C15H22ClF3N2S — CID 120852531

IUPAC2-methyl-1-[3-[3-(trifluoromethyl)phenyl]thiomorpholin-4-yl]propan-2-amine;hydrochloride
SMILESCC(C)(N)CN1CCSCC1c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C15H21F3N2S.ClH/c1-14(2,19)10-20-6-7-21-9-13(20)11-4-3-5-12(8-11)15(16,17)18;/h3-5,8,13H,6-7,9-10,19H2,1-2H3;1H
InChIKeyOXHXQWVXNJZVHZ-UHFFFAOYSA-N
MW354.87 g/mol
LogP3.95
Rot. Bonds3

About 2-methyl-1-[3-[3-(trifluoromethyl)phenyl]thiomorpholin-4-yl]propan-2-amine;hydrochloride

2-methyl-1-[3-[3-(trifluoromethyl)phenyl]thiomorpholin-4-yl]propan-2-amine;hydrochloride (PubChem CID 120852531) has the molecular formula C15H22ClF3N2S and a molecular weight of 354.87 g/mol. Its IUPAC name is 2-methyl-1-[3-[3-(trifluoromethyl)phenyl]thiomorpholin-4-yl]propan-2-amine;hydrochloride.

Molecular Properties

Compound Name2-methyl-1-[3-[3-(trifluoromethyl)phenyl]thiomorpholin-4-yl]propan-2-amine;hydrochloride
PubChem CID120852531
Molecular FormulaC15H22ClF3N2S
Molecular Weight354.87 g/mol
Exact Mass354.11
IUPAC Name2-methyl-1-[3-[3-(trifluoromethyl)phenyl]thiomorpholin-4-yl]propan-2-amine;hydrochloride
SMILESCC(C)(N)CN1CCSCC1c1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C15H21F3N2S.ClH/c1-14(2,19)10-20-6-7-21-9-13(20)11-4-3-5-12(8-11)15(16,17)18;/h3-5,8,13H,6-7,9-10,19H2,1-2H3;1H
InChIKeyOXHXQWVXNJZVHZ-UHFFFAOYSA-N
XLogP3.95
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.87
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[3-(trifluoromethyl)phenyl]thiomorpholin-4-yl]propan-2-amine;hydrochloride?
The IUPAC name of 2-methyl-1-[3-[3-(trifluoromethyl)phenyl]thiomorpholin-4-yl]propan-2-amine;hydrochloride (CID 120852531) is 2-methyl-1-[3-[3-(trifluoromethyl)phenyl]thiomorpholin-4-yl]propan-2-amine;hydrochloride.
What is the SMILES notation for 2-methyl-1-[3-[3-(trifluoromethyl)phenyl]thiomorpholin-4-yl]propan-2-amine;hydrochloride?
The canonical SMILES for 2-methyl-1-[3-[3-(trifluoromethyl)phenyl]thiomorpholin-4-yl]propan-2-amine;hydrochloride is CC(C)(N)CN1CCSCC1c1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of 2-methyl-1-[3-[3-(trifluoromethyl)phenyl]thiomorpholin-4-yl]propan-2-amine;hydrochloride?
The InChIKey is OXHXQWVXNJZVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2S.ClH/c1-14(2,19)10-20-6-7-21-9-13(20)11-4-3-5-12(8-11)15(16,17)18;/h3-5,8,13H,6-7,9-10,19H2,1-2H3;1H.
What are the key properties of 2-methyl-1-[3-[3-(trifluoromethyl)phenyl]thiomorpholin-4-yl]propan-2-amine;hydrochloride?
2-methyl-1-[3-[3-(trifluoromethyl)phenyl]thiomorpholin-4-yl]propan-2-amine;hydrochloride has a molecular weight of 354.87 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[3-(trifluoromethyl)phenyl]thiomorpholin-4-yl]propan-2-amine;hydrochloride is sourced from PubChem (CID 120852531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).