4-[(E)-3-[1-(4-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline

C26H34FNS — CID 144794639

IUPAC4-[(E)-3-[1-(4-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline
SMILESCCC(S/C=C(\C)Cc1cc(C)c(N)cc1C)c1ccc2c(c1F)CCCCC2
InChIInChI=1S/C26H34FNS/c1-5-25(23-12-11-20-9-7-6-8-10-22(20)26(23)27)29-16-17(2)13-21-14-19(4)24(28)15-18(21)3/h11-12,14-16,25H,5-10,13,28H2,1-4H3/b17-16+
InChIKeyIYYFDDUPVMAOGO-WUKNDPDISA-N
MW411.63 g/mol
LogP7.62
Rot. Bonds6

About 4-[(E)-3-[1-(4-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline

4-[(E)-3-[1-(4-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline (PubChem CID 144794639) has the molecular formula C26H34FNS and a molecular weight of 411.63 g/mol. Its IUPAC name is 4-[(E)-3-[1-(4-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline.

Molecular Properties

Compound Name4-[(E)-3-[1-(4-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline
PubChem CID144794639
Molecular FormulaC26H34FNS
Molecular Weight411.63 g/mol
Exact Mass411.24
IUPAC Name4-[(E)-3-[1-(4-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline
SMILESCCC(S/C=C(\C)Cc1cc(C)c(N)cc1C)c1ccc2c(c1F)CCCCC2
InChIInChI=1S/C26H34FNS/c1-5-25(23-12-11-20-9-7-6-8-10-22(20)26(23)27)29-16-17(2)13-21-14-19(4)24(28)15-18(21)3/h11-12,14-16,25H,5-10,13,28H2,1-4H3/b17-16+
InChIKeyIYYFDDUPVMAOGO-WUKNDPDISA-N
XLogP7.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 57.62
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-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline?
The IUPAC name of 4-[(E)-3-[1-(4-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline (CID 144794639) is 4-[(E)-3-[1-(4-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline.
What is the SMILES notation for 4-[(E)-3-[1-(4-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline?
The canonical SMILES for 4-[(E)-3-[1-(4-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline is CCC(S/C=C(\C)Cc1cc(C)c(N)cc1C)c1ccc2c(c1F)CCCCC2.
What is the InChIKey of 4-[(E)-3-[1-(4-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline?
The InChIKey is IYYFDDUPVMAOGO-WUKNDPDISA-N. The full InChI is InChI=1S/C26H34FNS/c1-5-25(23-12-11-20-9-7-6-8-10-22(20)26(23)27)29-16-17(2)13-21-14-19(4)24(28)15-18(21)3/h11-12,14-16,25H,5-10,13,28H2,1-4H3/b17-16+.
What are the key properties of 4-[(E)-3-[1-(4-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline?
4-[(E)-3-[1-(4-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline has a molecular weight of 411.63 g/mol, XLogP of 7.62, 6 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-fluoro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propylsulfanyl]-2-methylprop-2-enyl]-2,5-dimethylaniline is sourced from PubChem (CID 144794639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).