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

C9H11ClFNO2 — CID 139703642

IUPAC5-chloro-2-(dimethoxymethyl)-4-fluoroaniline
SMILESCOC(OC)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C9H11ClFNO2/c1-13-9(14-2)5-3-7(11)6(10)4-8(5)12/h3-4,9H,12H2,1-2H3
InChIKeyFIFRQRNZIBOLTE-UHFFFAOYSA-N
MW219.64 g/mol
LogP2.35
Rot. Bonds3

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

5-chloro-2-(dimethoxymethyl)-4-fluoroaniline (PubChem CID 139703642) has the molecular formula C9H11ClFNO2 and a molecular weight of 219.64 g/mol. Its IUPAC name is 5-chloro-2-(dimethoxymethyl)-4-fluoroaniline.

Molecular Properties

Compound Name5-chloro-2-(dimethoxymethyl)-4-fluoroaniline
PubChem CID139703642
Molecular FormulaC9H11ClFNO2
Molecular Weight219.64 g/mol
Exact Mass219.05
IUPAC Name5-chloro-2-(dimethoxymethyl)-4-fluoroaniline
SMILESCOC(OC)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C9H11ClFNO2/c1-13-9(14-2)5-3-7(11)6(10)4-8(5)12/h3-4,9H,12H2,1-2H3
InChIKeyFIFRQRNZIBOLTE-UHFFFAOYSA-N
XLogP2.35
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.64
LogP ≤ 52.35
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-(dimethoxymethyl)-4-fluoroaniline?
The IUPAC name of 5-chloro-2-(dimethoxymethyl)-4-fluoroaniline (CID 139703642) is 5-chloro-2-(dimethoxymethyl)-4-fluoroaniline.
What is the SMILES notation for 5-chloro-2-(dimethoxymethyl)-4-fluoroaniline?
The canonical SMILES for 5-chloro-2-(dimethoxymethyl)-4-fluoroaniline is COC(OC)c1cc(F)c(Cl)cc1N.
What is the InChIKey of 5-chloro-2-(dimethoxymethyl)-4-fluoroaniline?
The InChIKey is FIFRQRNZIBOLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFNO2/c1-13-9(14-2)5-3-7(11)6(10)4-8(5)12/h3-4,9H,12H2,1-2H3.
What are the key properties of 5-chloro-2-(dimethoxymethyl)-4-fluoroaniline?
5-chloro-2-(dimethoxymethyl)-4-fluoroaniline has a molecular weight of 219.64 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(dimethoxymethyl)-4-fluoroaniline is sourced from PubChem (CID 139703642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).