4-(1,3-dioxolan-2-yl)-3-fluoro-N-hexadecylaniline

C25H42FNO2 — CID 20536456

IUPAC4-(1,3-dioxolan-2-yl)-3-fluoro-N-hexadecylaniline
SMILESCCCCCCCCCCCCCCCCNc1ccc(C2OCCO2)c(F)c1
InChIInChI=1S/C25H42FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-22-16-17-23(24(26)21-22)25-28-19-20-29-25/h16-17,21,25,27H,2-15,18-20H2,1H3
InChIKeyHSNXCKRMLWRUIM-UHFFFAOYSA-N
MW407.61 g/mol
LogP7.76
Rot. Bonds17

About 4-(1,3-dioxolan-2-yl)-3-fluoro-N-hexadecylaniline

4-(1,3-dioxolan-2-yl)-3-fluoro-N-hexadecylaniline (PubChem CID 20536456) has the molecular formula C25H42FNO2 and a molecular weight of 407.61 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-yl)-3-fluoro-N-hexadecylaniline.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-yl)-3-fluoro-N-hexadecylaniline
PubChem CID20536456
Molecular FormulaC25H42FNO2
Molecular Weight407.61 g/mol
Exact Mass407.32
IUPAC Name4-(1,3-dioxolan-2-yl)-3-fluoro-N-hexadecylaniline
SMILESCCCCCCCCCCCCCCCCNc1ccc(C2OCCO2)c(F)c1
InChIInChI=1S/C25H42FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-22-16-17-23(24(26)21-22)25-28-19-20-29-25/h16-17,21,25,27H,2-15,18-20H2,1H3
InChIKeyHSNXCKRMLWRUIM-UHFFFAOYSA-N
XLogP7.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.61
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1,3-dioxolan-2-yl)-3-fluoro-N-hexadecylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxolan-2-yl)-3-fluoro-N-hexadecylaniline?
The IUPAC name of 4-(1,3-dioxolan-2-yl)-3-fluoro-N-hexadecylaniline (CID 20536456) is 4-(1,3-dioxolan-2-yl)-3-fluoro-N-hexadecylaniline.
What is the SMILES notation for 4-(1,3-dioxolan-2-yl)-3-fluoro-N-hexadecylaniline?
The canonical SMILES for 4-(1,3-dioxolan-2-yl)-3-fluoro-N-hexadecylaniline is CCCCCCCCCCCCCCCCNc1ccc(C2OCCO2)c(F)c1.
What is the InChIKey of 4-(1,3-dioxolan-2-yl)-3-fluoro-N-hexadecylaniline?
The InChIKey is HSNXCKRMLWRUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42FNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-27-22-16-17-23(24(26)21-22)25-28-19-20-29-25/h16-17,21,25,27H,2-15,18-20H2,1H3.
What are the key properties of 4-(1,3-dioxolan-2-yl)-3-fluoro-N-hexadecylaniline?
4-(1,3-dioxolan-2-yl)-3-fluoro-N-hexadecylaniline has a molecular weight of 407.61 g/mol, XLogP of 7.76, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-2-yl)-3-fluoro-N-hexadecylaniline is sourced from PubChem (CID 20536456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).