4-chloro-2-fluoro-6-prop-2-enylaniline

C9H9ClFN — CID 53416399

IUPAC4-chloro-2-fluoro-6-prop-2-enylaniline
SMILESC=CCc1cc(Cl)cc(F)c1N
InChIInChI=1S/C9H9ClFN/c1-2-3-6-4-7(10)5-8(11)9(6)12/h2,4-5H,1,3,12H2
InChIKeyHLABJAVTJYCCNG-UHFFFAOYSA-N
MW185.63 g/mol
LogP2.79
Rot. Bonds2

About 4-chloro-2-fluoro-6-prop-2-enylaniline

4-chloro-2-fluoro-6-prop-2-enylaniline (PubChem CID 53416399) has the molecular formula C9H9ClFN and a molecular weight of 185.63 g/mol. Its IUPAC name is 4-chloro-2-fluoro-6-prop-2-enylaniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-6-prop-2-enylaniline
PubChem CID53416399
Molecular FormulaC9H9ClFN
Molecular Weight185.63 g/mol
Exact Mass185.04
IUPAC Name4-chloro-2-fluoro-6-prop-2-enylaniline
SMILESC=CCc1cc(Cl)cc(F)c1N
InChIInChI=1S/C9H9ClFN/c1-2-3-6-4-7(10)5-8(11)9(6)12/h2,4-5H,1,3,12H2
InChIKeyHLABJAVTJYCCNG-UHFFFAOYSA-N
XLogP2.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.63
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-6-prop-2-enylaniline?
The IUPAC name of 4-chloro-2-fluoro-6-prop-2-enylaniline (CID 53416399) is 4-chloro-2-fluoro-6-prop-2-enylaniline.
What is the SMILES notation for 4-chloro-2-fluoro-6-prop-2-enylaniline?
The canonical SMILES for 4-chloro-2-fluoro-6-prop-2-enylaniline is C=CCc1cc(Cl)cc(F)c1N.
What is the InChIKey of 4-chloro-2-fluoro-6-prop-2-enylaniline?
The InChIKey is HLABJAVTJYCCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFN/c1-2-3-6-4-7(10)5-8(11)9(6)12/h2,4-5H,1,3,12H2.
What are the key properties of 4-chloro-2-fluoro-6-prop-2-enylaniline?
4-chloro-2-fluoro-6-prop-2-enylaniline has a molecular weight of 185.63 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-6-prop-2-enylaniline is sourced from PubChem (CID 53416399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).