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

C12H9BrClF2NOS — CID 43691062

IUPAC3-bromo-5-chloro-2-(difluoromethoxy)-N-(thiophen-3-ylmethyl)aniline
SMILESFC(F)Oc1c(Br)cc(Cl)cc1NCc1ccsc1
InChIInChI=1S/C12H9BrClF2NOS/c13-9-3-8(14)4-10(11(9)18-12(15)16)17-5-7-1-2-19-6-7/h1-4,6,12,17H,5H2
InChIKeyRRFOVHVUJRQDFZ-UHFFFAOYSA-N
MW368.63 g/mol
LogP5.38
Rot. Bonds5

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

3-bromo-5-chloro-2-(difluoromethoxy)-N-(thiophen-3-ylmethyl)aniline (PubChem CID 43691062) has the molecular formula C12H9BrClF2NOS and a molecular weight of 368.63 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-(difluoromethoxy)-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(difluoromethoxy)-N-(thiophen-3-ylmethyl)aniline
PubChem CID43691062
Molecular FormulaC12H9BrClF2NOS
Molecular Weight368.63 g/mol
Exact Mass366.92
IUPAC Name3-bromo-5-chloro-2-(difluoromethoxy)-N-(thiophen-3-ylmethyl)aniline
SMILESFC(F)Oc1c(Br)cc(Cl)cc1NCc1ccsc1
InChIInChI=1S/C12H9BrClF2NOS/c13-9-3-8(14)4-10(11(9)18-12(15)16)17-5-7-1-2-19-6-7/h1-4,6,12,17H,5H2
InChIKeyRRFOVHVUJRQDFZ-UHFFFAOYSA-N
XLogP5.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(thiophen-3-ylmethyl)aniline (CID 43691062) is 3-bromo-5-chloro-2-(difluoromethoxy)-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(thiophen-3-ylmethyl)aniline is FC(F)Oc1c(Br)cc(Cl)cc1NCc1ccsc1.
What is the InChIKey of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is RRFOVHVUJRQDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClF2NOS/c13-9-3-8(14)4-10(11(9)18-12(15)16)17-5-7-1-2-19-6-7/h1-4,6,12,17H,5H2.
What are the key properties of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(thiophen-3-ylmethyl)aniline?
3-bromo-5-chloro-2-(difluoromethoxy)-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 368.63 g/mol, XLogP of 5.38, 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-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 43691062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).