4-fluoro-N-(4-fluorophenyl)-N-hexadec-1-en-2-ylaniline

C28H39F2N — CID 102369571

IUPAC4-fluoro-N-(4-fluorophenyl)-N-hexadec-1-en-2-ylaniline
SMILESC=C(CCCCCCCCCCCCCC)N(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H39F2N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24(2)31(27-20-16-25(29)17-21-27)28-22-18-26(30)19-23-28/h16-23H,2-15H2,1H3
InChIKeyBXJNGUDHPWFHMG-UHFFFAOYSA-N
MW427.62 g/mol
LogP9.71
Rot. Bonds16

About 4-fluoro-N-(4-fluorophenyl)-N-hexadec-1-en-2-ylaniline

4-fluoro-N-(4-fluorophenyl)-N-hexadec-1-en-2-ylaniline (PubChem CID 102369571) has the molecular formula C28H39F2N and a molecular weight of 427.62 g/mol. Its IUPAC name is 4-fluoro-N-(4-fluorophenyl)-N-hexadec-1-en-2-ylaniline.

Molecular Properties

Compound Name4-fluoro-N-(4-fluorophenyl)-N-hexadec-1-en-2-ylaniline
PubChem CID102369571
Molecular FormulaC28H39F2N
Molecular Weight427.62 g/mol
Exact Mass427.31
IUPAC Name4-fluoro-N-(4-fluorophenyl)-N-hexadec-1-en-2-ylaniline
SMILESC=C(CCCCCCCCCCCCCC)N(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H39F2N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24(2)31(27-20-16-25(29)17-21-27)28-22-18-26(30)19-23-28/h16-23H,2-15H2,1H3
InChIKeyBXJNGUDHPWFHMG-UHFFFAOYSA-N
XLogP9.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.62
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 91747748
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N'-(4-fluorophenyl)-N'-hexylpropane-1,3-diamine
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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(4-fluorophenyl)-N-hexadec-1-en-2-ylaniline?
The IUPAC name of 4-fluoro-N-(4-fluorophenyl)-N-hexadec-1-en-2-ylaniline (CID 102369571) is 4-fluoro-N-(4-fluorophenyl)-N-hexadec-1-en-2-ylaniline.
What is the SMILES notation for 4-fluoro-N-(4-fluorophenyl)-N-hexadec-1-en-2-ylaniline?
The canonical SMILES for 4-fluoro-N-(4-fluorophenyl)-N-hexadec-1-en-2-ylaniline is C=C(CCCCCCCCCCCCCC)N(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-(4-fluorophenyl)-N-hexadec-1-en-2-ylaniline?
The InChIKey is BXJNGUDHPWFHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F2N/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24(2)31(27-20-16-25(29)17-21-27)28-22-18-26(30)19-23-28/h16-23H,2-15H2,1H3.
What are the key properties of 4-fluoro-N-(4-fluorophenyl)-N-hexadec-1-en-2-ylaniline?
4-fluoro-N-(4-fluorophenyl)-N-hexadec-1-en-2-ylaniline has a molecular weight of 427.62 g/mol, XLogP of 9.71, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(4-fluorophenyl)-N-hexadec-1-en-2-ylaniline is sourced from PubChem (CID 102369571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).