3-chloro-2-fluoro-N-prop-2-enylaniline

C9H9ClFN — CID 62139735

IUPAC3-chloro-2-fluoro-N-prop-2-enylaniline
SMILESC=CCNc1cccc(Cl)c1F
InChIInChI=1S/C9H9ClFN/c1-2-6-12-8-5-3-4-7(10)9(8)11/h2-5,12H,1,6H2
InChIKeyZUBLSKSXORKNQR-UHFFFAOYSA-N
MW185.63 g/mol
LogP3.08
Rot. Bonds3

About 3-chloro-2-fluoro-N-prop-2-enylaniline

3-chloro-2-fluoro-N-prop-2-enylaniline (PubChem CID 62139735) has the molecular formula C9H9ClFN and a molecular weight of 185.63 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-prop-2-enylaniline.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-prop-2-enylaniline
PubChem CID62139735
Molecular FormulaC9H9ClFN
Molecular Weight185.63 g/mol
Exact Mass185.04
IUPAC Name3-chloro-2-fluoro-N-prop-2-enylaniline
SMILESC=CCNc1cccc(Cl)c1F
InChIInChI=1S/C9H9ClFN/c1-2-6-12-8-5-3-4-7(10)9(8)11/h2-5,12H,1,6H2
InChIKeyZUBLSKSXORKNQR-UHFFFAOYSA-N
XLogP3.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.63
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-prop-2-enylaniline?
The IUPAC name of 3-chloro-2-fluoro-N-prop-2-enylaniline (CID 62139735) is 3-chloro-2-fluoro-N-prop-2-enylaniline.
What is the SMILES notation for 3-chloro-2-fluoro-N-prop-2-enylaniline?
The canonical SMILES for 3-chloro-2-fluoro-N-prop-2-enylaniline is C=CCNc1cccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-N-prop-2-enylaniline?
The InChIKey is ZUBLSKSXORKNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFN/c1-2-6-12-8-5-3-4-7(10)9(8)11/h2-5,12H,1,6H2.
What are the key properties of 3-chloro-2-fluoro-N-prop-2-enylaniline?
3-chloro-2-fluoro-N-prop-2-enylaniline has a molecular weight of 185.63 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-prop-2-enylaniline is sourced from PubChem (CID 62139735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).