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

C13H12BrF3N2OS — CID 103193121

IUPAC4-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-(trifluoromethoxy)aniline
SMILESCc1nc(CNc2ccc(Br)cc2OC(F)(F)F)sc1C
InChIInChI=1S/C13H12BrF3N2OS/c1-7-8(2)21-12(19-7)6-18-10-4-3-9(14)5-11(10)20-13(15,16)17/h3-5,18H,6H2,1-2H3
InChIKeyXTIGIDFRGRLZNP-UHFFFAOYSA-N
MW381.22 g/mol
LogP5.03
Rot. Bonds4

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

4-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-(trifluoromethoxy)aniline (PubChem CID 103193121) has the molecular formula C13H12BrF3N2OS and a molecular weight of 381.22 g/mol. Its IUPAC name is 4-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-(trifluoromethoxy)aniline
PubChem CID103193121
Molecular FormulaC13H12BrF3N2OS
Molecular Weight381.22 g/mol
Exact Mass379.98
IUPAC Name4-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-(trifluoromethoxy)aniline
SMILESCc1nc(CNc2ccc(Br)cc2OC(F)(F)F)sc1C
InChIInChI=1S/C13H12BrF3N2OS/c1-7-8(2)21-12(19-7)6-18-10-4-3-9(14)5-11(10)20-13(15,16)17/h3-5,18H,6H2,1-2H3
InChIKeyXTIGIDFRGRLZNP-UHFFFAOYSA-N
XLogP5.03
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.22
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-(trifluoromethoxy)aniline (CID 103193121) is 4-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-(trifluoromethoxy)aniline is Cc1nc(CNc2ccc(Br)cc2OC(F)(F)F)sc1C.
What is the InChIKey of 4-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-(trifluoromethoxy)aniline?
The InChIKey is XTIGIDFRGRLZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2OS/c1-7-8(2)21-12(19-7)6-18-10-4-3-9(14)5-11(10)20-13(15,16)17/h3-5,18H,6H2,1-2H3.
What are the key properties of 4-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-(trifluoromethoxy)aniline?
4-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-(trifluoromethoxy)aniline has a molecular weight of 381.22 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 103193121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).