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

C13H12BrClF2N2OS — CID 60981949

IUPAC3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCCc1ncc(CNc2cc(Cl)cc(Br)c2OC(F)F)s1
InChIInChI=1S/C13H12BrClF2N2OS/c1-2-11-19-6-8(21-11)5-18-10-4-7(15)3-9(14)12(10)20-13(16)17/h3-4,6,13,18H,2,5H2,1H3
InChIKeyUADJWRWFMXXLEO-UHFFFAOYSA-N
MW397.67 g/mol
LogP5.33
Rot. Bonds6

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

3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline (PubChem CID 60981949) 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-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline
PubChem CID60981949
Molecular FormulaC13H12BrClF2N2OS
Molecular Weight397.67 g/mol
Exact Mass395.95
IUPAC Name3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCCc1ncc(CNc2cc(Cl)cc(Br)c2OC(F)F)s1
InChIInChI=1S/C13H12BrClF2N2OS/c1-2-11-19-6-8(21-11)5-18-10-4-7(15)3-9(14)12(10)20-13(16)17/h3-4,6,13,18H,2,5H2,1H3
InChIKeyUADJWRWFMXXLEO-UHFFFAOYSA-N
XLogP5.33
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.67
LogP ≤ 55.33
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-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline?
The IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline (CID 60981949) is 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline is CCc1ncc(CNc2cc(Cl)cc(Br)c2OC(F)F)s1.
What is the InChIKey of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline?
The InChIKey is UADJWRWFMXXLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClF2N2OS/c1-2-11-19-6-8(21-11)5-18-10-4-7(15)3-9(14)12(10)20-13(16)17/h3-4,6,13,18H,2,5H2,1H3.
What are the key properties of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline?
3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline has a molecular weight of 397.67 g/mol, XLogP of 5.33, 6 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-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline is sourced from PubChem (CID 60981949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).