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

C14H13BrClF2NOS — CID 43691024

IUPAC3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylpropyl)aniline
SMILESCCC(Nc1cc(Cl)cc(Br)c1OC(F)F)c1cccs1
InChIInChI=1S/C14H13BrClF2NOS/c1-2-10(12-4-3-5-21-12)19-11-7-8(16)6-9(15)13(11)20-14(17)18/h3-7,10,14,19H,2H2,1H3
InChIKeyGDLCOPGWFMKGQW-UHFFFAOYSA-N
MW396.68 g/mol
LogP6.33
Rot. Bonds6

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

3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylpropyl)aniline (PubChem CID 43691024) has the molecular formula C14H13BrClF2NOS and a molecular weight of 396.68 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylpropyl)aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylpropyl)aniline
PubChem CID43691024
Molecular FormulaC14H13BrClF2NOS
Molecular Weight396.68 g/mol
Exact Mass394.96
IUPAC Name3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylpropyl)aniline
SMILESCCC(Nc1cc(Cl)cc(Br)c1OC(F)F)c1cccs1
InChIInChI=1S/C14H13BrClF2NOS/c1-2-10(12-4-3-5-21-12)19-11-7-8(16)6-9(15)13(11)20-14(17)18/h3-7,10,14,19H,2H2,1H3
InChIKeyGDLCOPGWFMKGQW-UHFFFAOYSA-N
XLogP6.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.68
LogP ≤ 56.33
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-(1-thiophen-2-ylpropyl)aniline?
The IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylpropyl)aniline (CID 43691024) is 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylpropyl)aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylpropyl)aniline?
The canonical SMILES for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylpropyl)aniline is CCC(Nc1cc(Cl)cc(Br)c1OC(F)F)c1cccs1.
What is the InChIKey of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylpropyl)aniline?
The InChIKey is GDLCOPGWFMKGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClF2NOS/c1-2-10(12-4-3-5-21-12)19-11-7-8(16)6-9(15)13(11)20-14(17)18/h3-7,10,14,19H,2H2,1H3.
What are the key properties of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylpropyl)aniline?
3-bromo-5-chloro-2-(difluoromethoxy)-N-(1-thiophen-2-ylpropyl)aniline has a molecular weight of 396.68 g/mol, XLogP of 6.33, 6 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-ylpropyl)aniline is sourced from PubChem (CID 43691024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).