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

C13H19ClFNO2 — CID 139703629

IUPAC5-chloro-2-(dipropoxymethyl)-4-fluoroaniline
SMILESCCCOC(OCCC)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C13H19ClFNO2/c1-3-5-17-13(18-6-4-2)9-7-11(15)10(14)8-12(9)16/h7-8,13H,3-6,16H2,1-2H3
InChIKeyPCVHYKCTJGUUMP-UHFFFAOYSA-N
MW275.75 g/mol
LogP3.91
Rot. Bonds7

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

5-chloro-2-(dipropoxymethyl)-4-fluoroaniline (PubChem CID 139703629) has the molecular formula C13H19ClFNO2 and a molecular weight of 275.75 g/mol. Its IUPAC name is 5-chloro-2-(dipropoxymethyl)-4-fluoroaniline.

Molecular Properties

Compound Name5-chloro-2-(dipropoxymethyl)-4-fluoroaniline
PubChem CID139703629
Molecular FormulaC13H19ClFNO2
Molecular Weight275.75 g/mol
Exact Mass275.11
IUPAC Name5-chloro-2-(dipropoxymethyl)-4-fluoroaniline
SMILESCCCOC(OCCC)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C13H19ClFNO2/c1-3-5-17-13(18-6-4-2)9-7-11(15)10(14)8-12(9)16/h7-8,13H,3-6,16H2,1-2H3
InChIKeyPCVHYKCTJGUUMP-UHFFFAOYSA-N
XLogP3.91
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.75
LogP ≤ 53.91
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-(dipropoxymethyl)-4-fluoroaniline?
The IUPAC name of 5-chloro-2-(dipropoxymethyl)-4-fluoroaniline (CID 139703629) is 5-chloro-2-(dipropoxymethyl)-4-fluoroaniline.
What is the SMILES notation for 5-chloro-2-(dipropoxymethyl)-4-fluoroaniline?
The canonical SMILES for 5-chloro-2-(dipropoxymethyl)-4-fluoroaniline is CCCOC(OCCC)c1cc(F)c(Cl)cc1N.
What is the InChIKey of 5-chloro-2-(dipropoxymethyl)-4-fluoroaniline?
The InChIKey is PCVHYKCTJGUUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO2/c1-3-5-17-13(18-6-4-2)9-7-11(15)10(14)8-12(9)16/h7-8,13H,3-6,16H2,1-2H3.
What are the key properties of 5-chloro-2-(dipropoxymethyl)-4-fluoroaniline?
5-chloro-2-(dipropoxymethyl)-4-fluoroaniline has a molecular weight of 275.75 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(dipropoxymethyl)-4-fluoroaniline is sourced from PubChem (CID 139703629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).