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

C13H12BrClF2N2OS — CID 43691105

IUPAC3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
SMILESCc1nc(C(C)Nc2cc(Cl)cc(Br)c2OC(F)F)cs1
InChIInChI=1S/C13H12BrClF2N2OS/c1-6(11-5-21-7(2)19-11)18-10-4-8(15)3-9(14)12(10)20-13(16)17/h3-6,13,18H,1-2H3
InChIKeyAATFNDHWTUGFDI-UHFFFAOYSA-N
MW397.67 g/mol
LogP5.64
Rot. Bonds5

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

3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline (PubChem CID 43691105) has the molecular formula C13H12BrClF2N2OS and a molecular weight of 397.67 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
PubChem CID43691105
Molecular FormulaC13H12BrClF2N2OS
Molecular Weight397.67 g/mol
Exact Mass395.95
IUPAC Name3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
SMILESCc1nc(C(C)Nc2cc(Cl)cc(Br)c2OC(F)F)cs1
InChIInChI=1S/C13H12BrClF2N2OS/c1-6(11-5-21-7(2)19-11)18-10-4-8(15)3-9(14)12(10)20-13(16)17/h3-6,13,18H,1-2H3
InChIKeyAATFNDHWTUGFDI-UHFFFAOYSA-N
XLogP5.64
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.67
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline?
The IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline (CID 43691105) is 3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline is Cc1nc(C(C)Nc2cc(Cl)cc(Br)c2OC(F)F)cs1.
What is the InChIKey of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline?
The InChIKey is AATFNDHWTUGFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClF2N2OS/c1-6(11-5-21-7(2)19-11)18-10-4-8(15)3-9(14)12(10)20-13(16)17/h3-6,13,18H,1-2H3.
What are the key properties of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline?
3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline has a molecular weight of 397.67 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline is sourced from PubChem (CID 43691105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).