3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylethyl)aniline

C13H11BrClF2NOS — CID 43691085

IUPAC3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylethyl)aniline
SMILESCC(Nc1cc(Cl)cc(Br)c1OC(F)F)c1cccs1
InChIInChI=1S/C13H11BrClF2NOS/c1-7(11-3-2-4-20-11)18-10-6-8(15)5-9(14)12(10)19-13(16)17/h2-7,13,18H,1H3
InChIKeyXZXFXFLBAXVTLA-UHFFFAOYSA-N
MW382.66 g/mol
LogP5.94
Rot. Bonds5

About 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylethyl)aniline

3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylethyl)aniline (PubChem CID 43691085) has the molecular formula C13H11BrClF2NOS and a molecular weight of 382.66 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylethyl)aniline
PubChem CID43691085
Molecular FormulaC13H11BrClF2NOS
Molecular Weight382.66 g/mol
Exact Mass380.94
IUPAC Name3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylethyl)aniline
SMILESCC(Nc1cc(Cl)cc(Br)c1OC(F)F)c1cccs1
InChIInChI=1S/C13H11BrClF2NOS/c1-7(11-3-2-4-20-11)18-10-6-8(15)5-9(14)12(10)19-13(16)17/h2-7,13,18H,1H3
InChIKeyXZXFXFLBAXVTLA-UHFFFAOYSA-N
XLogP5.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.66
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-fluoro-N-(1-thiophen-2-ylethyl)aniline
CID 43438364
3-bromo-5-chloro-2-(difluoromethoxy)-N-(2-methylpentan-3-yl)aniline
CID 43782728
5-chloro-2-methyl-N-(1-thiophen-2-ylethyl)aniline
CID 43109746
3-bromo-5-chloro-2-(difluoromethoxy)-N-(5-methylheptan-3-yl)aniline
CID 63432835
4-chloro-2-methyl-N-(1-thiophen-2-ylethyl)aniline
CID 43093280
4-bromo-5-fluoro-2-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine
CID 116735510
2-bromo-N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]propanamide
CID 107903695
2-[[3-bromo-5-chloro-2-(difluoromethoxy)anilino]methyl]thiophen-3-amine
CID 66386541
3-bromo-5-chloro-2-(difluoromethoxy)-N-heptan-3-ylaniline
CID 63947321
5-bromo-2-methyl-N-(1-thiophen-2-ylethyl)aniline
CID 43729607
3-bromo-5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxyaniline
CID 43689304
3-bromo-N-(1-thiophen-2-ylethyl)pyridin-4-amine
CID 104776798

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylethyl)aniline?
The IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylethyl)aniline (CID 43691085) is 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylethyl)aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylethyl)aniline?
The canonical SMILES for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylethyl)aniline is CC(Nc1cc(Cl)cc(Br)c1OC(F)F)c1cccs1.
What is the InChIKey of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylethyl)aniline?
The InChIKey is XZXFXFLBAXVTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClF2NOS/c1-7(11-3-2-4-20-11)18-10-6-8(15)5-9(14)12(10)19-13(16)17/h2-7,13,18H,1H3.
What are the key properties of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylethyl)aniline?
3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylethyl)aniline has a molecular weight of 382.66 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylethyl)aniline is sourced from PubChem (CID 43691085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).