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

C12H10BrClF2N2OS — CID 64993269

IUPAC3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
SMILESCC(Nc1cc(Cl)cc(Br)c1OC(F)F)c1nccs1
InChIInChI=1S/C12H10BrClF2N2OS/c1-6(11-17-2-3-20-11)18-9-5-7(14)4-8(13)10(9)19-12(15)16/h2-6,12,18H,1H3
InChIKeyBTJOXOFUNKKDLF-UHFFFAOYSA-N
MW383.65 g/mol
LogP5.33
Rot. Bonds5

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

3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline (PubChem CID 64993269) 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-[1-(1,3-thiazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
PubChem CID64993269
Molecular FormulaC12H10BrClF2N2OS
Molecular Weight383.65 g/mol
Exact Mass381.94
IUPAC Name3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
SMILESCC(Nc1cc(Cl)cc(Br)c1OC(F)F)c1nccs1
InChIInChI=1S/C12H10BrClF2N2OS/c1-6(11-17-2-3-20-11)18-9-5-7(14)4-8(13)10(9)19-12(15)16/h2-6,12,18H,1H3
InChIKeyBTJOXOFUNKKDLF-UHFFFAOYSA-N
XLogP5.33
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 ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 43691096
3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]aniline
CID 43691105
3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(4-methyl-1,3-thiazol-5-yl)ethyl]aniline
CID 43782733
3-bromo-5-chloro-2-(difluoromethoxy)-N-(1,3-thiazol-2-ylmethyl)aniline
CID 55248914
3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 60941904
3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline
CID 60981949
3-bromo-5-chloro-2-(difluoromethoxy)-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61169651
3-bromo-5-chloro-2-(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62759630
N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 63048538
2-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 64988333
3-bromo-5-chloro-2-(difluoromethoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 65720154
3-bromo-5-chloro-2-(difluoromethoxy)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]aniline
CID 65724897

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline?
The IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline (CID 64993269) is 3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline is CC(Nc1cc(Cl)cc(Br)c1OC(F)F)c1nccs1.
What is the InChIKey of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline?
The InChIKey is BTJOXOFUNKKDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClF2N2OS/c1-6(11-17-2-3-20-11)18-9-5-7(14)4-8(13)10(9)19-12(15)16/h2-6,12,18H,1H3.
What are the key properties of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline?
3-bromo-5-chloro-2-(difluoromethoxy)-N-[1-(1,3-thiazol-2-yl)ethyl]aniline has a molecular weight of 383.65 g/mol, XLogP of 5.33, 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-(1,3-thiazol-2-yl)ethyl]aniline is sourced from PubChem (CID 64993269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).