N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline

C15H14BrF2NO3S — CID 133298261

IUPACN-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccccc1NCCOc1cccc(Br)c1)C(F)F
InChIInChI=1S/C15H14BrF2NO3S/c16-11-4-3-5-12(10-11)22-9-8-19-13-6-1-2-7-14(13)23(20,21)15(17)18/h1-7,10,15,19H,8-9H2
InChIKeyJQOLLKYKDUWFDE-UHFFFAOYSA-N
MW406.25 g/mol
LogP3.94
Rot. Bonds7

About N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline

N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline (PubChem CID 133298261) has the molecular formula C15H14BrF2NO3S and a molecular weight of 406.25 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline
PubChem CID133298261
Molecular FormulaC15H14BrF2NO3S
Molecular Weight406.25 g/mol
Exact Mass404.98
IUPAC NameN-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccccc1NCCOc1cccc(Br)c1)C(F)F
InChIInChI=1S/C15H14BrF2NO3S/c16-11-4-3-5-12(10-11)22-9-8-19-13-6-1-2-7-14(13)23(20,21)15(17)18/h1-7,10,15,19H,8-9H2
InChIKeyJQOLLKYKDUWFDE-UHFFFAOYSA-N
XLogP3.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.25
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-bromophenoxy)ethyl]-2-methylsulfanylaniline
CID 107644523
N-[2-(3-bromophenoxy)ethyl]-2-(chloromethyl)aniline
CID 65024389
2-[2-(3-bromophenoxy)ethylamino]benzonitrile
CID 60731326
N-[2-(3-bromophenoxy)ethyl]-3,5-dichloroaniline
CID 55196746
2-(difluoromethylsulfonyl)-N-(2-methylsulfonylethyl)aniline
CID 54934651
N-[2-(3-bromophenoxy)ethyl]-4-fluoro-2-iodoaniline
CID 79769430
2-[2-(3-bromophenoxy)ethylamino]-6-fluorobenzonitrile
CID 47331206
2-[2-[2-(difluoromethylsulfonyl)anilino]ethoxy]acetamide
CID 106239402
1-bromo-3-[2-(dimethylsulfamoylamino)ethoxy]benzene
CID 113099671
N-[2-(difluoromethylsulfonyl)phenyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62641444
N-[2-(3-bromophenoxy)ethyl]-4-tert-butylaniline
CID 63490147
4-bromo-2-[2-(3-bromophenoxy)ethylamino]benzonitrile
CID 107798049

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline (CID 133298261) is N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline is O=S(=O)(c1ccccc1NCCOc1cccc(Br)c1)C(F)F.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline?
The InChIKey is JQOLLKYKDUWFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO3S/c16-11-4-3-5-12(10-11)22-9-8-19-13-6-1-2-7-14(13)23(20,21)15(17)18/h1-7,10,15,19H,8-9H2.
What are the key properties of N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline?
N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline has a molecular weight of 406.25 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]-2-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 133298261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).