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

C12H10BrClF2N2OS — CID 60941904

IUPAC3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCc1ncc(CNc2cc(Cl)cc(Br)c2OC(F)F)s1
InChIInChI=1S/C12H10BrClF2N2OS/c1-6-17-4-8(20-6)5-18-10-3-7(14)2-9(13)11(10)19-12(15)16/h2-4,12,18H,5H2,1H3
InChIKeyXNRKVLGBVLPDGR-UHFFFAOYSA-N
MW383.65 g/mol
LogP5.08
Rot. Bonds5

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

3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline (PubChem CID 60941904) has the molecular formula C12H10BrClF2N2OS and a molecular weight of 383.65 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
PubChem CID60941904
Molecular FormulaC12H10BrClF2N2OS
Molecular Weight383.65 g/mol
Exact Mass381.94
IUPAC Name3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
SMILESCc1ncc(CNc2cc(Cl)cc(Br)c2OC(F)F)s1
InChIInChI=1S/C12H10BrClF2N2OS/c1-6-17-4-8(20-6)5-18-10-3-7(14)2-9(13)11(10)19-12(15)16/h2-4,12,18H,5H2,1H3
InChIKeyXNRKVLGBVLPDGR-UHFFFAOYSA-N
XLogP5.08
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.65
LogP ≤ 55.08
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-methyl-1,3-thiazol-5-yl)methyl]aniline?
The IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline (CID 60941904) is 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline is Cc1ncc(CNc2cc(Cl)cc(Br)c2OC(F)F)s1.
What is the InChIKey of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
The InChIKey is XNRKVLGBVLPDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClF2N2OS/c1-6-17-4-8(20-6)5-18-10-3-7(14)2-9(13)11(10)19-12(15)16/h2-4,12,18H,5H2,1H3.
What are the key properties of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline?
3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline has a molecular weight of 383.65 g/mol, XLogP of 5.08, 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-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline is sourced from PubChem (CID 60941904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).