3-bromo-5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-(difluoromethoxy)aniline

C12H8BrCl2F2NOS — CID 43691027

IUPAC3-bromo-5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-(difluoromethoxy)aniline
SMILESFC(F)Oc1c(Br)cc(Cl)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C12H8BrCl2F2NOS/c13-8-3-6(14)4-9(11(8)19-12(16)17)18-5-7-1-2-10(15)20-7/h1-4,12,18H,5H2
InChIKeyUXXJVVLQWOKVSV-UHFFFAOYSA-N
MW403.08 g/mol
LogP6.03
Rot. Bonds5

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

3-bromo-5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-(difluoromethoxy)aniline (PubChem CID 43691027) has the molecular formula C12H8BrCl2F2NOS and a molecular weight of 403.08 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-(difluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-(difluoromethoxy)aniline
PubChem CID43691027
Molecular FormulaC12H8BrCl2F2NOS
Molecular Weight403.08 g/mol
Exact Mass400.89
IUPAC Name3-bromo-5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-(difluoromethoxy)aniline
SMILESFC(F)Oc1c(Br)cc(Cl)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C12H8BrCl2F2NOS/c13-8-3-6(14)4-9(11(8)19-12(16)17)18-5-7-1-2-10(15)20-7/h1-4,12,18H,5H2
InChIKeyUXXJVVLQWOKVSV-UHFFFAOYSA-N
XLogP6.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.08
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-(difluoromethoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-(difluoromethoxy)aniline?
The IUPAC name of 3-bromo-5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-(difluoromethoxy)aniline (CID 43691027) is 3-bromo-5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-(difluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-(difluoromethoxy)aniline?
The canonical SMILES for 3-bromo-5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-(difluoromethoxy)aniline is FC(F)Oc1c(Br)cc(Cl)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 3-bromo-5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-(difluoromethoxy)aniline?
The InChIKey is UXXJVVLQWOKVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrCl2F2NOS/c13-8-3-6(14)4-9(11(8)19-12(16)17)18-5-7-1-2-10(15)20-7/h1-4,12,18H,5H2.
What are the key properties of 3-bromo-5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-(difluoromethoxy)aniline?
3-bromo-5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-(difluoromethoxy)aniline has a molecular weight of 403.08 g/mol, XLogP of 6.03, 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-N-[(5-chlorothiophen-2-yl)methyl]-2-(difluoromethoxy)aniline is sourced from PubChem (CID 43691027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).