5-chloro-2-(dibutoxymethyl)-4-fluoroaniline

C15H23ClFNO2 — CID 139703632

IUPAC5-chloro-2-(dibutoxymethyl)-4-fluoroaniline
SMILESCCCCOC(OCCCC)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C15H23ClFNO2/c1-3-5-7-19-15(20-8-6-4-2)11-9-13(17)12(16)10-14(11)18/h9-10,15H,3-8,18H2,1-2H3
InChIKeyFKAHFOCYXGMBNY-UHFFFAOYSA-N
MW303.81 g/mol
LogP4.69
Rot. Bonds9

About 5-chloro-2-(dibutoxymethyl)-4-fluoroaniline

5-chloro-2-(dibutoxymethyl)-4-fluoroaniline (PubChem CID 139703632) has the molecular formula C15H23ClFNO2 and a molecular weight of 303.81 g/mol. Its IUPAC name is 5-chloro-2-(dibutoxymethyl)-4-fluoroaniline.

Molecular Properties

Compound Name5-chloro-2-(dibutoxymethyl)-4-fluoroaniline
PubChem CID139703632
Molecular FormulaC15H23ClFNO2
Molecular Weight303.81 g/mol
Exact Mass303.14
IUPAC Name5-chloro-2-(dibutoxymethyl)-4-fluoroaniline
SMILESCCCCOC(OCCCC)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C15H23ClFNO2/c1-3-5-7-19-15(20-8-6-4-2)11-9-13(17)12(16)10-14(11)18/h9-10,15H,3-8,18H2,1-2H3
InChIKeyFKAHFOCYXGMBNY-UHFFFAOYSA-N
XLogP4.69
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-chloro-2-(dibutoxymethyl)-4-fluoroaniline 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 5-chloro-2-(dibutoxymethyl)-4-fluoroaniline?
The IUPAC name of 5-chloro-2-(dibutoxymethyl)-4-fluoroaniline (CID 139703632) is 5-chloro-2-(dibutoxymethyl)-4-fluoroaniline.
What is the SMILES notation for 5-chloro-2-(dibutoxymethyl)-4-fluoroaniline?
The canonical SMILES for 5-chloro-2-(dibutoxymethyl)-4-fluoroaniline is CCCCOC(OCCCC)c1cc(F)c(Cl)cc1N.
What is the InChIKey of 5-chloro-2-(dibutoxymethyl)-4-fluoroaniline?
The InChIKey is FKAHFOCYXGMBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClFNO2/c1-3-5-7-19-15(20-8-6-4-2)11-9-13(17)12(16)10-14(11)18/h9-10,15H,3-8,18H2,1-2H3.
What are the key properties of 5-chloro-2-(dibutoxymethyl)-4-fluoroaniline?
5-chloro-2-(dibutoxymethyl)-4-fluoroaniline has a molecular weight of 303.81 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(dibutoxymethyl)-4-fluoroaniline is sourced from PubChem (CID 139703632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).