N-[1-(2,4-dichlorophenyl)ethyl]-2-(difluoromethylsulfanyl)aniline

C15H13Cl2F2NS — CID 43102689

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-2-(difluoromethylsulfanyl)aniline
SMILESCC(Nc1ccccc1SC(F)F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H13Cl2F2NS/c1-9(11-7-6-10(16)8-12(11)17)20-13-4-2-3-5-14(13)21-15(18)19/h2-9,15,20H,1H3
InChIKeyPBFRYNQHGQSAPT-UHFFFAOYSA-N
MW348.25 g/mol
LogP6.48
Rot. Bonds5

About N-[1-(2,4-dichlorophenyl)ethyl]-2-(difluoromethylsulfanyl)aniline

N-[1-(2,4-dichlorophenyl)ethyl]-2-(difluoromethylsulfanyl)aniline (PubChem CID 43102689) has the molecular formula C15H13Cl2F2NS and a molecular weight of 348.25 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-2-(difluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-2-(difluoromethylsulfanyl)aniline
PubChem CID43102689
Molecular FormulaC15H13Cl2F2NS
Molecular Weight348.25 g/mol
Exact Mass347.01
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-2-(difluoromethylsulfanyl)aniline
SMILESCC(Nc1ccccc1SC(F)F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H13Cl2F2NS/c1-9(11-7-6-10(16)8-12(11)17)20-13-4-2-3-5-14(13)21-15(18)19/h2-9,15,20H,1H3
InChIKeyPBFRYNQHGQSAPT-UHFFFAOYSA-N
XLogP6.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.25
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-dichloro-N-[1-(2-chlorophenyl)ethyl]aniline
CID 43081262
2-[1-(2,4-dichlorophenyl)ethylamino]benzenecarbothioamide
CID 43102436
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(difluoromethylsulfanyl)aniline
CID 43438953
2-[1-(2,4-dichlorophenyl)ethylamino]-6-fluorobenzenecarbothioamide
CID 79517110
4-bromo-2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43347271
N-[1-(2,4-dichlorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-amine
CID 43096568
3,5-dichloro-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43099454
N-[1-(2,4-dichlorophenyl)ethyl]pyrimidin-2-amine
CID 43080819
N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-methylaniline
CID 43766127
2,4-dibromo-N-[1-(2,4-dichlorophenyl)ethyl]aniline
CID 43683199
3-chloro-N-[1-(2,4-dichlorophenyl)ethyl]pyridin-4-amine
CID 79840895
N-[1-(2,4-dichlorophenyl)ethyl]-2-ethoxypyridin-3-amine
CID 43706442

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-2-(difluoromethylsulfanyl)aniline?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-2-(difluoromethylsulfanyl)aniline (CID 43102689) is N-[1-(2,4-dichlorophenyl)ethyl]-2-(difluoromethylsulfanyl)aniline.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-2-(difluoromethylsulfanyl)aniline?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-2-(difluoromethylsulfanyl)aniline is CC(Nc1ccccc1SC(F)F)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-2-(difluoromethylsulfanyl)aniline?
The InChIKey is PBFRYNQHGQSAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2F2NS/c1-9(11-7-6-10(16)8-12(11)17)20-13-4-2-3-5-14(13)21-15(18)19/h2-9,15,20H,1H3.
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-2-(difluoromethylsulfanyl)aniline?
N-[1-(2,4-dichlorophenyl)ethyl]-2-(difluoromethylsulfanyl)aniline has a molecular weight of 348.25 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]-2-(difluoromethylsulfanyl)aniline is sourced from PubChem (CID 43102689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).