4-[(E)-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylsulfanyl]-2-methylprop-2-enyl]-5-ethyl-2-methylaniline

C23H27F2NS — CID 144794654

IUPAC4-[(E)-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylsulfanyl]-2-methylprop-2-enyl]-5-ethyl-2-methylaniline
SMILESC=C(S/C=C(\C)Cc1cc(C)c(N)cc1CC)c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C23H27F2NS/c1-6-18-13-22(26)16(3)12-20(18)11-15(2)14-27-17(4)19-7-9-21(10-8-19)23(5,24)25/h7-10,12-14H,4,6,11,26H2,1-3,5H3/b15-14+
InChIKeyNEAHDYIVGIWBQJ-CCEZHUSRSA-N
MW387.54 g/mol
LogP7.10
Rot. Bonds7

About 4-[(E)-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylsulfanyl]-2-methylprop-2-enyl]-5-ethyl-2-methylaniline

4-[(E)-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylsulfanyl]-2-methylprop-2-enyl]-5-ethyl-2-methylaniline (PubChem CID 144794654) has the molecular formula C23H27F2NS and a molecular weight of 387.54 g/mol. Its IUPAC name is 4-[(E)-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylsulfanyl]-2-methylprop-2-enyl]-5-ethyl-2-methylaniline.

Molecular Properties

Compound Name4-[(E)-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylsulfanyl]-2-methylprop-2-enyl]-5-ethyl-2-methylaniline
PubChem CID144794654
Molecular FormulaC23H27F2NS
Molecular Weight387.54 g/mol
Exact Mass387.18
IUPAC Name4-[(E)-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylsulfanyl]-2-methylprop-2-enyl]-5-ethyl-2-methylaniline
SMILESC=C(S/C=C(\C)Cc1cc(C)c(N)cc1CC)c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C23H27F2NS/c1-6-18-13-22(26)16(3)12-20(18)11-15(2)14-27-17(4)19-7-9-21(10-8-19)23(5,24)25/h7-10,12-14H,4,6,11,26H2,1-3,5H3/b15-14+
InChIKeyNEAHDYIVGIWBQJ-CCEZHUSRSA-N
XLogP7.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.54
LogP ≤ 57.10
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-[4-(1,1-difluoroethyl)phenyl]ethenylsulfanyl]-2-methylprop-2-enyl]-5-ethyl-2-methylaniline?
The IUPAC name of 4-[(E)-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylsulfanyl]-2-methylprop-2-enyl]-5-ethyl-2-methylaniline (CID 144794654) is 4-[(E)-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylsulfanyl]-2-methylprop-2-enyl]-5-ethyl-2-methylaniline.
What is the SMILES notation for 4-[(E)-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylsulfanyl]-2-methylprop-2-enyl]-5-ethyl-2-methylaniline?
The canonical SMILES for 4-[(E)-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylsulfanyl]-2-methylprop-2-enyl]-5-ethyl-2-methylaniline is C=C(S/C=C(\C)Cc1cc(C)c(N)cc1CC)c1ccc(C(C)(F)F)cc1.
What is the InChIKey of 4-[(E)-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylsulfanyl]-2-methylprop-2-enyl]-5-ethyl-2-methylaniline?
The InChIKey is NEAHDYIVGIWBQJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C23H27F2NS/c1-6-18-13-22(26)16(3)12-20(18)11-15(2)14-27-17(4)19-7-9-21(10-8-19)23(5,24)25/h7-10,12-14H,4,6,11,26H2,1-3,5H3/b15-14+.
What are the key properties of 4-[(E)-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylsulfanyl]-2-methylprop-2-enyl]-5-ethyl-2-methylaniline?
4-[(E)-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylsulfanyl]-2-methylprop-2-enyl]-5-ethyl-2-methylaniline has a molecular weight of 387.54 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylsulfanyl]-2-methylprop-2-enyl]-5-ethyl-2-methylaniline is sourced from PubChem (CID 144794654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).