4-(2,4-difluorophenoxy)-N-ethylsulfanyl-3-methylaniline

C15H15F2NOS — CID 134516597

IUPAC4-(2,4-difluorophenoxy)-N-ethylsulfanyl-3-methylaniline
SMILESCCSNc1ccc(Oc2ccc(F)cc2F)c(C)c1
InChIInChI=1S/C15H15F2NOS/c1-3-20-18-12-5-7-14(10(2)8-12)19-15-6-4-11(16)9-13(15)17/h4-9,18H,3H2,1-2H3
InChIKeyCMGFUFZUWVYLGN-UHFFFAOYSA-N
MW295.35 g/mol
LogP5.15
Rot. Bonds5

About 4-(2,4-difluorophenoxy)-N-ethylsulfanyl-3-methylaniline

4-(2,4-difluorophenoxy)-N-ethylsulfanyl-3-methylaniline (PubChem CID 134516597) has the molecular formula C15H15F2NOS and a molecular weight of 295.35 g/mol. Its IUPAC name is 4-(2,4-difluorophenoxy)-N-ethylsulfanyl-3-methylaniline.

Molecular Properties

Compound Name4-(2,4-difluorophenoxy)-N-ethylsulfanyl-3-methylaniline
PubChem CID134516597
Molecular FormulaC15H15F2NOS
Molecular Weight295.35 g/mol
Exact Mass295.08
IUPAC Name4-(2,4-difluorophenoxy)-N-ethylsulfanyl-3-methylaniline
SMILESCCSNc1ccc(Oc2ccc(F)cc2F)c(C)c1
InChIInChI=1S/C15H15F2NOS/c1-3-20-18-12-5-7-14(10(2)8-12)19-15-6-4-11(16)9-13(15)17/h4-9,18H,3H2,1-2H3
InChIKeyCMGFUFZUWVYLGN-UHFFFAOYSA-N
XLogP5.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.35
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-5-methylthieno[3,2-c]pyridin-4-one
CID 155572063
6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-N-ethyl-3-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-amine
CID 134516661
6-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-3-methyl-N-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-8-amine
CID 134516447
5-[2-(2,4-difluorophenoxy)-5-(ethylsulfanylamino)phenyl]-1,3-dimethyl-4-[(Z)-3-methylpent-1-enyl]pyridin-2-one
CID 134512231
N-[[4-(2,4-difluorophenoxy)-3-methylphenyl]methyl]propan-2-amine
CID 63552724
1-[4-(2,4-difluorophenoxy)-3-methylphenyl]butan-2-amine
CID 63817149
1-[4-(2,4-difluorophenoxy)-3-methylphenyl]ethanone
CID 155458337
1-[2-(chloromethyl)-4-methylphenoxy]-2,4-difluorobenzene
CID 114054766
[2-(2,4-difluorophenoxy)-5-methylphenyl]methanamine
CID 114016683
N-[[2-(2,4-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine
CID 43314106
4-fluoro-2-methyl-1-(2-methylphenoxy)benzene
CID 69045546
4-(2,4-difluorophenoxy)-3-(7-hydroxy-6-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-yl)-N-(2,2,2-trifluoroethylsulfanyl)aniline
CID 135278586

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenoxy)-N-ethylsulfanyl-3-methylaniline?
The IUPAC name of 4-(2,4-difluorophenoxy)-N-ethylsulfanyl-3-methylaniline (CID 134516597) is 4-(2,4-difluorophenoxy)-N-ethylsulfanyl-3-methylaniline.
What is the SMILES notation for 4-(2,4-difluorophenoxy)-N-ethylsulfanyl-3-methylaniline?
The canonical SMILES for 4-(2,4-difluorophenoxy)-N-ethylsulfanyl-3-methylaniline is CCSNc1ccc(Oc2ccc(F)cc2F)c(C)c1.
What is the InChIKey of 4-(2,4-difluorophenoxy)-N-ethylsulfanyl-3-methylaniline?
The InChIKey is CMGFUFZUWVYLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NOS/c1-3-20-18-12-5-7-14(10(2)8-12)19-15-6-4-11(16)9-13(15)17/h4-9,18H,3H2,1-2H3.
What are the key properties of 4-(2,4-difluorophenoxy)-N-ethylsulfanyl-3-methylaniline?
4-(2,4-difluorophenoxy)-N-ethylsulfanyl-3-methylaniline has a molecular weight of 295.35 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenoxy)-N-ethylsulfanyl-3-methylaniline is sourced from PubChem (CID 134516597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).