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

C12H8Br2ClF2NOS — CID 43691071

IUPAC3-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-chloro-2-(difluoromethoxy)aniline
SMILESFC(F)Oc1c(Br)cc(Cl)cc1NCc1ccc(Br)s1
InChIInChI=1S/C12H8Br2ClF2NOS/c13-8-3-6(15)4-9(11(8)19-12(16)17)18-5-7-1-2-10(14)20-7/h1-4,12,18H,5H2
InChIKeyOBBZKVXMYCVEAB-UHFFFAOYSA-N
MW447.53 g/mol
LogP6.14
Rot. Bonds5

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

3-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-chloro-2-(difluoromethoxy)aniline (PubChem CID 43691071) has the molecular formula C12H8Br2ClF2NOS and a molecular weight of 447.53 g/mol. Its IUPAC name is 3-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-chloro-2-(difluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-chloro-2-(difluoromethoxy)aniline
PubChem CID43691071
Molecular FormulaC12H8Br2ClF2NOS
Molecular Weight447.53 g/mol
Exact Mass444.83
IUPAC Name3-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-chloro-2-(difluoromethoxy)aniline
SMILESFC(F)Oc1c(Br)cc(Cl)cc1NCc1ccc(Br)s1
InChIInChI=1S/C12H8Br2ClF2NOS/c13-8-3-6(15)4-9(11(8)19-12(16)17)18-5-7-1-2-10(14)20-7/h1-4,12,18H,5H2
InChIKeyOBBZKVXMYCVEAB-UHFFFAOYSA-N
XLogP6.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-chloro-2-(difluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-chloro-2-(difluoromethoxy)aniline (CID 43691071) is 3-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-chloro-2-(difluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-chloro-2-(difluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-chloro-2-(difluoromethoxy)aniline is FC(F)Oc1c(Br)cc(Cl)cc1NCc1ccc(Br)s1.
What is the InChIKey of 3-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-chloro-2-(difluoromethoxy)aniline?
The InChIKey is OBBZKVXMYCVEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2ClF2NOS/c13-8-3-6(15)4-9(11(8)19-12(16)17)18-5-7-1-2-10(14)20-7/h1-4,12,18H,5H2.
What are the key properties of 3-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-chloro-2-(difluoromethoxy)aniline?
3-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-chloro-2-(difluoromethoxy)aniline has a molecular weight of 447.53 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-bromothiophen-2-yl)methyl]-5-chloro-2-(difluoromethoxy)aniline is sourced from PubChem (CID 43691071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).