3-[2-fluoro-4-(hexadecylamino)phenyl]prop-2-enoic acid

C25H40FNO2 — CID 54053946

IUPAC3-[2-fluoro-4-(hexadecylamino)phenyl]prop-2-enoic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C25H40FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-23-18-16-22(24(26)21-23)17-19-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)
InChIKeyLUXDYVWNVQROTP-UHFFFAOYSA-N
MW405.60 g/mol
LogP7.82
Rot. Bonds18

About 3-[2-fluoro-4-(hexadecylamino)phenyl]prop-2-enoic acid

3-[2-fluoro-4-(hexadecylamino)phenyl]prop-2-enoic acid (PubChem CID 54053946) has the molecular formula C25H40FNO2 and a molecular weight of 405.60 g/mol. Its IUPAC name is 3-[2-fluoro-4-(hexadecylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-(hexadecylamino)phenyl]prop-2-enoic acid
PubChem CID54053946
Molecular FormulaC25H40FNO2
Molecular Weight405.60 g/mol
Exact Mass405.30
IUPAC Name3-[2-fluoro-4-(hexadecylamino)phenyl]prop-2-enoic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(C=CC(=O)O)c(F)c1
InChIInChI=1S/C25H40FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-23-18-16-22(24(26)21-23)17-19-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29)
InChIKeyLUXDYVWNVQROTP-UHFFFAOYSA-N
XLogP7.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.60
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-(hexadecylamino)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-fluoro-4-(hexadecylamino)phenyl]prop-2-enoic acid (CID 54053946) is 3-[2-fluoro-4-(hexadecylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-fluoro-4-(hexadecylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-fluoro-4-(hexadecylamino)phenyl]prop-2-enoic acid is CCCCCCCCCCCCCCCCNc1ccc(C=CC(=O)O)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-(hexadecylamino)phenyl]prop-2-enoic acid?
The InChIKey is LUXDYVWNVQROTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-23-18-16-22(24(26)21-23)17-19-25(28)29/h16-19,21,27H,2-15,20H2,1H3,(H,28,29).
What are the key properties of 3-[2-fluoro-4-(hexadecylamino)phenyl]prop-2-enoic acid?
3-[2-fluoro-4-(hexadecylamino)phenyl]prop-2-enoic acid has a molecular weight of 405.60 g/mol, XLogP of 7.82, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-(hexadecylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 54053946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).