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

C13H11BrClF2NOS — CID 43691026

IUPAC3-bromo-5-chloro-2-(difluoromethoxy)-N-[(5-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccc(CNc2cc(Cl)cc(Br)c2OC(F)F)s1
InChIInChI=1S/C13H11BrClF2NOS/c1-7-2-3-9(20-7)6-18-11-5-8(15)4-10(14)12(11)19-13(16)17/h2-5,13,18H,6H2,1H3
InChIKeyVZFUHTTVWCQHMZ-UHFFFAOYSA-N
MW382.66 g/mol
LogP5.69
Rot. Bonds5

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

3-bromo-5-chloro-2-(difluoromethoxy)-N-[(5-methylthiophen-2-yl)methyl]aniline (PubChem CID 43691026) 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-[(5-methylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(difluoromethoxy)-N-[(5-methylthiophen-2-yl)methyl]aniline
PubChem CID43691026
Molecular FormulaC13H11BrClF2NOS
Molecular Weight382.66 g/mol
Exact Mass380.94
IUPAC Name3-bromo-5-chloro-2-(difluoromethoxy)-N-[(5-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccc(CNc2cc(Cl)cc(Br)c2OC(F)F)s1
InChIInChI=1S/C13H11BrClF2NOS/c1-7-2-3-9(20-7)6-18-11-5-8(15)4-10(14)12(11)19-13(16)17/h2-5,13,18H,6H2,1H3
InChIKeyVZFUHTTVWCQHMZ-UHFFFAOYSA-N
XLogP5.69
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 ≤ 55.69
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-[(5-methylthiophen-2-yl)methyl]aniline?
The IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(5-methylthiophen-2-yl)methyl]aniline (CID 43691026) is 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(5-methylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(5-methylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(5-methylthiophen-2-yl)methyl]aniline is Cc1ccc(CNc2cc(Cl)cc(Br)c2OC(F)F)s1.
What is the InChIKey of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(5-methylthiophen-2-yl)methyl]aniline?
The InChIKey is VZFUHTTVWCQHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClF2NOS/c1-7-2-3-9(20-7)6-18-11-5-8(15)4-10(14)12(11)19-13(16)17/h2-5,13,18H,6H2,1H3.
What are the key properties of 3-bromo-5-chloro-2-(difluoromethoxy)-N-[(5-methylthiophen-2-yl)methyl]aniline?
3-bromo-5-chloro-2-(difluoromethoxy)-N-[(5-methylthiophen-2-yl)methyl]aniline has a molecular weight of 382.66 g/mol, XLogP of 5.69, 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-[(5-methylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 43691026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).