5-[4-(4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-(4-fluorophenyl)aniline

C26H27F2NO — CID 70412192

IUPAC5-[4-(4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-(4-fluorophenyl)aniline
SMILESC=CC(CCCc1ccc(F)c(Nc2ccc(F)cc2)c1)c1ccc(OCC)cc1
InChIInChI=1S/C26H27F2NO/c1-3-20(21-9-15-24(16-10-21)30-4-2)7-5-6-19-8-17-25(28)26(18-19)29-23-13-11-22(27)12-14-23/h3,8-18,20,29H,1,4-7H2,2H3
InChIKeyAAIVFVDZQICMNB-UHFFFAOYSA-N
MW407.50 g/mol
LogP7.40
Rot. Bonds10

About 5-[4-(4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-(4-fluorophenyl)aniline

5-[4-(4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-(4-fluorophenyl)aniline (PubChem CID 70412192) has the molecular formula C26H27F2NO and a molecular weight of 407.50 g/mol. Its IUPAC name is 5-[4-(4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-(4-fluorophenyl)aniline.

Molecular Properties

Compound Name5-[4-(4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-(4-fluorophenyl)aniline
PubChem CID70412192
Molecular FormulaC26H27F2NO
Molecular Weight407.50 g/mol
Exact Mass407.21
IUPAC Name5-[4-(4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-(4-fluorophenyl)aniline
SMILESC=CC(CCCc1ccc(F)c(Nc2ccc(F)cc2)c1)c1ccc(OCC)cc1
InChIInChI=1S/C26H27F2NO/c1-3-20(21-9-15-24(16-10-21)30-4-2)7-5-6-19-8-17-25(28)26(18-19)29-23-13-11-22(27)12-14-23/h3,8-18,20,29H,1,4-7H2,2H3
InChIKeyAAIVFVDZQICMNB-UHFFFAOYSA-N
XLogP7.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.50
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-(4-fluorophenyl)aniline?
The IUPAC name of 5-[4-(4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-(4-fluorophenyl)aniline (CID 70412192) is 5-[4-(4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-(4-fluorophenyl)aniline.
What is the SMILES notation for 5-[4-(4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-(4-fluorophenyl)aniline?
The canonical SMILES for 5-[4-(4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-(4-fluorophenyl)aniline is C=CC(CCCc1ccc(F)c(Nc2ccc(F)cc2)c1)c1ccc(OCC)cc1.
What is the InChIKey of 5-[4-(4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-(4-fluorophenyl)aniline?
The InChIKey is AAIVFVDZQICMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO/c1-3-20(21-9-15-24(16-10-21)30-4-2)7-5-6-19-8-17-25(28)26(18-19)29-23-13-11-22(27)12-14-23/h3,8-18,20,29H,1,4-7H2,2H3.
What are the key properties of 5-[4-(4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-(4-fluorophenyl)aniline?
5-[4-(4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-(4-fluorophenyl)aniline has a molecular weight of 407.50 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethoxyphenyl)hex-5-enyl]-2-fluoro-N-(4-fluorophenyl)aniline is sourced from PubChem (CID 70412192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).