2-bromo-N-(2-thiomorpholin-4-ylethyl)-4-(trifluoromethyl)aniline

C13H16BrF3N2S — CID 106325903

IUPAC2-bromo-N-(2-thiomorpholin-4-ylethyl)-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCCN2CCSCC2)c(Br)c1
InChIInChI=1S/C13H16BrF3N2S/c14-11-9-10(13(15,16)17)1-2-12(11)18-3-4-19-5-7-20-8-6-19/h1-2,9,18H,3-8H2
InChIKeyBVNBJOYPONRYEB-UHFFFAOYSA-N
MW369.25 g/mol
LogP3.93
Rot. Bonds4

About 2-bromo-N-(2-thiomorpholin-4-ylethyl)-4-(trifluoromethyl)aniline

2-bromo-N-(2-thiomorpholin-4-ylethyl)-4-(trifluoromethyl)aniline (PubChem CID 106325903) has the molecular formula C13H16BrF3N2S and a molecular weight of 369.25 g/mol. Its IUPAC name is 2-bromo-N-(2-thiomorpholin-4-ylethyl)-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-(2-thiomorpholin-4-ylethyl)-4-(trifluoromethyl)aniline
PubChem CID106325903
Molecular FormulaC13H16BrF3N2S
Molecular Weight369.25 g/mol
Exact Mass368.02
IUPAC Name2-bromo-N-(2-thiomorpholin-4-ylethyl)-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NCCN2CCSCC2)c(Br)c1
InChIInChI=1S/C13H16BrF3N2S/c14-11-9-10(13(15,16)17)1-2-12(11)18-3-4-19-5-7-20-8-6-19/h1-2,9,18H,3-8H2
InChIKeyBVNBJOYPONRYEB-UHFFFAOYSA-N
XLogP3.93
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-thiomorpholin-4-ylethyl)-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-(2-thiomorpholin-4-ylethyl)-4-(trifluoromethyl)aniline (CID 106325903) is 2-bromo-N-(2-thiomorpholin-4-ylethyl)-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-(2-thiomorpholin-4-ylethyl)-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-(2-thiomorpholin-4-ylethyl)-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(NCCN2CCSCC2)c(Br)c1.
What is the InChIKey of 2-bromo-N-(2-thiomorpholin-4-ylethyl)-4-(trifluoromethyl)aniline?
The InChIKey is BVNBJOYPONRYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2S/c14-11-9-10(13(15,16)17)1-2-12(11)18-3-4-19-5-7-20-8-6-19/h1-2,9,18H,3-8H2.
What are the key properties of 2-bromo-N-(2-thiomorpholin-4-ylethyl)-4-(trifluoromethyl)aniline?
2-bromo-N-(2-thiomorpholin-4-ylethyl)-4-(trifluoromethyl)aniline has a molecular weight of 369.25 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-thiomorpholin-4-ylethyl)-4-(trifluoromethyl)aniline is sourced from PubChem (CID 106325903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).