4-[(E)-3-[1-(2-fluoro-4-methylphenyl)ethenylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline

C21H24FNS — CID 144795005

IUPAC4-[(E)-3-[1-(2-fluoro-4-methylphenyl)ethenylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline
SMILESC=C(S/C=C(\C)Cc1cc(C)c(N)cc1C)c1ccc(C)cc1F
InChIInChI=1S/C21H24FNS/c1-13-6-7-19(20(22)9-13)17(5)24-12-14(2)8-18-10-16(4)21(23)11-15(18)3/h6-7,9-12H,5,8,23H2,1-4H3/b14-12+
InChIKeyLDENCBWSVMFHJR-WYMLVPIESA-N
MW341.50 g/mol
LogP6.18
Rot. Bonds5

About 4-[(E)-3-[1-(2-fluoro-4-methylphenyl)ethenylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline

4-[(E)-3-[1-(2-fluoro-4-methylphenyl)ethenylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline (PubChem CID 144795005) has the molecular formula C21H24FNS and a molecular weight of 341.50 g/mol. Its IUPAC name is 4-[(E)-3-[1-(2-fluoro-4-methylphenyl)ethenylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-3-[1-(2-fluoro-4-methylphenyl)ethenylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline
PubChem CID144795005
Molecular FormulaC21H24FNS
Molecular Weight341.50 g/mol
Exact Mass341.16
IUPAC Name4-[(E)-3-[1-(2-fluoro-4-methylphenyl)ethenylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline
SMILESC=C(S/C=C(\C)Cc1cc(C)c(N)cc1C)c1ccc(C)cc1F
InChIInChI=1S/C21H24FNS/c1-13-6-7-19(20(22)9-13)17(5)24-12-14(2)8-18-10-16(4)21(23)11-15(18)3/h6-7,9-12H,5,8,23H2,1-4H3/b14-12+
InChIKeyLDENCBWSVMFHJR-WYMLVPIESA-N
XLogP6.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[1-(2-fluoro-4-methylphenyl)ethenylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline?
The IUPAC name of 4-[(E)-3-[1-(2-fluoro-4-methylphenyl)ethenylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline (CID 144795005) is 4-[(E)-3-[1-(2-fluoro-4-methylphenyl)ethenylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline.
What is the SMILES notation for 4-[(E)-3-[1-(2-fluoro-4-methylphenyl)ethenylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline?
The canonical SMILES for 4-[(E)-3-[1-(2-fluoro-4-methylphenyl)ethenylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline is C=C(S/C=C(\C)Cc1cc(C)c(N)cc1C)c1ccc(C)cc1F.
What is the InChIKey of 4-[(E)-3-[1-(2-fluoro-4-methylphenyl)ethenylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline?
The InChIKey is LDENCBWSVMFHJR-WYMLVPIESA-N. The full InChI is InChI=1S/C21H24FNS/c1-13-6-7-19(20(22)9-13)17(5)24-12-14(2)8-18-10-16(4)21(23)11-15(18)3/h6-7,9-12H,5,8,23H2,1-4H3/b14-12+.
What are the key properties of 4-[(E)-3-[1-(2-fluoro-4-methylphenyl)ethenylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline?
4-[(E)-3-[1-(2-fluoro-4-methylphenyl)ethenylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline has a molecular weight of 341.50 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[1-(2-fluoro-4-methylphenyl)ethenylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline is sourced from PubChem (CID 144795005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).