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

C11H7BrCl2F2N2OS — CID 104879413

IUPAC3-bromo-5-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(difluoromethoxy)aniline
SMILESFC(F)Oc1c(Br)cc(Cl)cc1NCc1ncc(Cl)s1
InChIInChI=1S/C11H7BrCl2F2N2OS/c12-6-1-5(13)2-7(10(6)19-11(15)16)17-4-9-18-3-8(14)20-9/h1-3,11,17H,4H2
InChIKeyDBYZVOGEBSUNLW-UHFFFAOYSA-N
MW404.06 g/mol
LogP5.43
Rot. Bonds5

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

3-bromo-5-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(difluoromethoxy)aniline (PubChem CID 104879413) has the molecular formula C11H7BrCl2F2N2OS and a molecular weight of 404.06 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(difluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(difluoromethoxy)aniline
PubChem CID104879413
Molecular FormulaC11H7BrCl2F2N2OS
Molecular Weight404.06 g/mol
Exact Mass401.88
IUPAC Name3-bromo-5-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(difluoromethoxy)aniline
SMILESFC(F)Oc1c(Br)cc(Cl)cc1NCc1ncc(Cl)s1
InChIInChI=1S/C11H7BrCl2F2N2OS/c12-6-1-5(13)2-7(10(6)19-11(15)16)17-4-9-18-3-8(14)20-9/h1-3,11,17H,4H2
InChIKeyDBYZVOGEBSUNLW-UHFFFAOYSA-N
XLogP5.43
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.06
LogP ≤ 55.43
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-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(difluoromethoxy)aniline?
The IUPAC name of 3-bromo-5-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(difluoromethoxy)aniline (CID 104879413) is 3-bromo-5-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(difluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-5-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(difluoromethoxy)aniline?
The canonical SMILES for 3-bromo-5-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(difluoromethoxy)aniline is FC(F)Oc1c(Br)cc(Cl)cc1NCc1ncc(Cl)s1.
What is the InChIKey of 3-bromo-5-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(difluoromethoxy)aniline?
The InChIKey is DBYZVOGEBSUNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrCl2F2N2OS/c12-6-1-5(13)2-7(10(6)19-11(15)16)17-4-9-18-3-8(14)20-9/h1-3,11,17H,4H2.
What are the key properties of 3-bromo-5-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(difluoromethoxy)aniline?
3-bromo-5-chloro-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(difluoromethoxy)aniline has a molecular weight of 404.06 g/mol, XLogP of 5.43, 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-N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(difluoromethoxy)aniline is sourced from PubChem (CID 104879413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).