N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-(difluoromethylsulfanyl)aniline

C15H13BrF3NS — CID 82964279

IUPACN-[1-(4-bromo-2-fluorophenyl)ethyl]-4-(difluoromethylsulfanyl)aniline
SMILESCC(Nc1ccc(SC(F)F)cc1)c1ccc(Br)cc1F
InChIInChI=1S/C15H13BrF3NS/c1-9(13-7-2-10(16)8-14(13)17)20-11-3-5-12(6-4-11)21-15(18)19/h2-9,15,20H,1H3
InChIKeyAFXYWTPTGAUJMI-UHFFFAOYSA-N
MW376.24 g/mol
LogP6.08
Rot. Bonds5

About N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-(difluoromethylsulfanyl)aniline

N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-(difluoromethylsulfanyl)aniline (PubChem CID 82964279) has the molecular formula C15H13BrF3NS and a molecular weight of 376.24 g/mol. Its IUPAC name is N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-(difluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[1-(4-bromo-2-fluorophenyl)ethyl]-4-(difluoromethylsulfanyl)aniline
PubChem CID82964279
Molecular FormulaC15H13BrF3NS
Molecular Weight376.24 g/mol
Exact Mass374.99
IUPAC NameN-[1-(4-bromo-2-fluorophenyl)ethyl]-4-(difluoromethylsulfanyl)aniline
SMILESCC(Nc1ccc(SC(F)F)cc1)c1ccc(Br)cc1F
InChIInChI=1S/C15H13BrF3NS/c1-9(13-7-2-10(16)8-14(13)17)20-11-3-5-12(6-4-11)21-15(18)19/h2-9,15,20H,1H3
InChIKeyAFXYWTPTGAUJMI-UHFFFAOYSA-N
XLogP6.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.24
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-(difluoromethylsulfanyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-bromo-2-fluorophenyl)ethyl]naphthalen-2-amine
CID 82964453
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3,5-dimethoxyaniline
CID 82964704
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-chloro-4-methoxyaniline
CID 82962595
4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-2-methylaniline
CID 82962050
N-[1-(2,4-difluorophenyl)ethyl]-4-fluoroaniline
CID 43194675
1-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 82964058
4-bromo-N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-nitroaniline
CID 82962929
4-[1-(5-bromo-2-fluorophenyl)ethylamino]phenol
CID 82964843
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,4,6-trimethylaniline
CID 82963536
N-[1-(4-bromo-2-fluorophenyl)ethyl]pyrrol-1-amine
CID 82964793
4-bromo-N-[1-(2,4-dibromophenyl)ethyl]-2-fluoroaniline
CID 60781277
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,2-difluoroethanamine
CID 82964200

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-(difluoromethylsulfanyl)aniline?
The IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-(difluoromethylsulfanyl)aniline (CID 82964279) is N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-(difluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-(difluoromethylsulfanyl)aniline?
The canonical SMILES for N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-(difluoromethylsulfanyl)aniline is CC(Nc1ccc(SC(F)F)cc1)c1ccc(Br)cc1F.
What is the InChIKey of N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-(difluoromethylsulfanyl)aniline?
The InChIKey is AFXYWTPTGAUJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NS/c1-9(13-7-2-10(16)8-14(13)17)20-11-3-5-12(6-4-11)21-15(18)19/h2-9,15,20H,1H3.
What are the key properties of N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-(difluoromethylsulfanyl)aniline?
N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-(difluoromethylsulfanyl)aniline has a molecular weight of 376.24 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-(difluoromethylsulfanyl)aniline is sourced from PubChem (CID 82964279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).