3-(2-chloro-6-fluorophenyl)-4-ethylaniline

C14H13ClFN — CID 90774824

IUPAC3-(2-chloro-6-fluorophenyl)-4-ethylaniline
SMILESCCc1ccc(N)cc1-c1c(F)cccc1Cl
InChIInChI=1S/C14H13ClFN/c1-2-9-6-7-10(17)8-11(9)14-12(15)4-3-5-13(14)16/h3-8H,2,17H2,1H3
InChIKeyRNKXSVIUDLZOMN-UHFFFAOYSA-N
MW249.72 g/mol
LogP4.29
Rot. Bonds2

About 3-(2-chloro-6-fluorophenyl)-4-ethylaniline

3-(2-chloro-6-fluorophenyl)-4-ethylaniline (PubChem CID 90774824) has the molecular formula C14H13ClFN and a molecular weight of 249.72 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-4-ethylaniline.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-4-ethylaniline
PubChem CID90774824
Molecular FormulaC14H13ClFN
Molecular Weight249.72 g/mol
Exact Mass249.07
IUPAC Name3-(2-chloro-6-fluorophenyl)-4-ethylaniline
SMILESCCc1ccc(N)cc1-c1c(F)cccc1Cl
InChIInChI=1S/C14H13ClFN/c1-2-9-6-7-10(17)8-11(9)14-12(15)4-3-5-13(14)16/h3-8H,2,17H2,1H3
InChIKeyRNKXSVIUDLZOMN-UHFFFAOYSA-N
XLogP4.29
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.72
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-4-ethylaniline?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-4-ethylaniline (CID 90774824) is 3-(2-chloro-6-fluorophenyl)-4-ethylaniline.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-4-ethylaniline?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-4-ethylaniline is CCc1ccc(N)cc1-c1c(F)cccc1Cl.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-4-ethylaniline?
The InChIKey is RNKXSVIUDLZOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN/c1-2-9-6-7-10(17)8-11(9)14-12(15)4-3-5-13(14)16/h3-8H,2,17H2,1H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-4-ethylaniline?
3-(2-chloro-6-fluorophenyl)-4-ethylaniline has a molecular weight of 249.72 g/mol, XLogP of 4.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-4-ethylaniline is sourced from PubChem (CID 90774824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).