4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline

C13H12BrF3N2S — CID 60982646

IUPAC4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCCc1ncc(CNc2ccc(Br)cc2C(F)(F)F)s1
InChIInChI=1S/C13H12BrF3N2S/c1-2-12-19-7-9(20-12)6-18-11-4-3-8(14)5-10(11)13(15,16)17/h3-5,7,18H,2,6H2,1H3
InChIKeyKREWIGBQIDEYFH-UHFFFAOYSA-N
MW365.22 g/mol
LogP5.10
Rot. Bonds4

About 4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline

4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline (PubChem CID 60982646) has the molecular formula C13H12BrF3N2S and a molecular weight of 365.22 g/mol. Its IUPAC name is 4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline
PubChem CID60982646
Molecular FormulaC13H12BrF3N2S
Molecular Weight365.22 g/mol
Exact Mass363.99
IUPAC Name4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline
SMILESCCc1ncc(CNc2ccc(Br)cc2C(F)(F)F)s1
InChIInChI=1S/C13H12BrF3N2S/c1-2-12-19-7-9(20-12)6-18-11-4-3-8(14)5-10(11)13(15,16)17/h3-5,7,18H,2,6H2,1H3
InChIKeyKREWIGBQIDEYFH-UHFFFAOYSA-N
XLogP5.10
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.22
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline (CID 60982646) is 4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline is CCc1ncc(CNc2ccc(Br)cc2C(F)(F)F)s1.
What is the InChIKey of 4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline?
The InChIKey is KREWIGBQIDEYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2S/c1-2-12-19-7-9(20-12)6-18-11-4-3-8(14)5-10(11)13(15,16)17/h3-5,7,18H,2,6H2,1H3.
What are the key properties of 4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline?
4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline has a molecular weight of 365.22 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 60982646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).