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

C11H15ClFNO2 — CID 139703631

IUPAC5-chloro-2-(diethoxymethyl)-4-fluoroaniline
SMILESCCOC(OCC)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C11H15ClFNO2/c1-3-15-11(16-4-2)7-5-9(13)8(12)6-10(7)14/h5-6,11H,3-4,14H2,1-2H3
InChIKeyLSCBAEGUTQSZAS-UHFFFAOYSA-N
MW247.70 g/mol
LogP3.13
Rot. Bonds5

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

5-chloro-2-(diethoxymethyl)-4-fluoroaniline (PubChem CID 139703631) has the molecular formula C11H15ClFNO2 and a molecular weight of 247.70 g/mol. Its IUPAC name is 5-chloro-2-(diethoxymethyl)-4-fluoroaniline.

Molecular Properties

Compound Name5-chloro-2-(diethoxymethyl)-4-fluoroaniline
PubChem CID139703631
Molecular FormulaC11H15ClFNO2
Molecular Weight247.70 g/mol
Exact Mass247.08
IUPAC Name5-chloro-2-(diethoxymethyl)-4-fluoroaniline
SMILESCCOC(OCC)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C11H15ClFNO2/c1-3-15-11(16-4-2)7-5-9(13)8(12)6-10(7)14/h5-6,11H,3-4,14H2,1-2H3
InChIKeyLSCBAEGUTQSZAS-UHFFFAOYSA-N
XLogP3.13
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.70
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(diethoxymethyl)-4-fluoroaniline?
The IUPAC name of 5-chloro-2-(diethoxymethyl)-4-fluoroaniline (CID 139703631) is 5-chloro-2-(diethoxymethyl)-4-fluoroaniline.
What is the SMILES notation for 5-chloro-2-(diethoxymethyl)-4-fluoroaniline?
The canonical SMILES for 5-chloro-2-(diethoxymethyl)-4-fluoroaniline is CCOC(OCC)c1cc(F)c(Cl)cc1N.
What is the InChIKey of 5-chloro-2-(diethoxymethyl)-4-fluoroaniline?
The InChIKey is LSCBAEGUTQSZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFNO2/c1-3-15-11(16-4-2)7-5-9(13)8(12)6-10(7)14/h5-6,11H,3-4,14H2,1-2H3.
What are the key properties of 5-chloro-2-(diethoxymethyl)-4-fluoroaniline?
5-chloro-2-(diethoxymethyl)-4-fluoroaniline has a molecular weight of 247.70 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(diethoxymethyl)-4-fluoroaniline is sourced from PubChem (CID 139703631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).