2-chloro-N-[(E)-4-chlorobut-2-enyl]-4,6-difluoroaniline

C10H9Cl2F2N — CID 83087178

IUPAC2-chloro-N-[(E)-4-chlorobut-2-enyl]-4,6-difluoroaniline
SMILESFc1cc(F)c(NC/C=C/CCl)c(Cl)c1
InChIInChI=1S/C10H9Cl2F2N/c11-3-1-2-4-15-10-8(12)5-7(13)6-9(10)14/h1-2,5-6,15H,3-4H2/b2-1+
InChIKeyNZBDEFIPDFTASZ-OWOJBTEDSA-N
MW252.09 g/mol
LogP3.83
Rot. Bonds4

About 2-chloro-N-[(E)-4-chlorobut-2-enyl]-4,6-difluoroaniline

2-chloro-N-[(E)-4-chlorobut-2-enyl]-4,6-difluoroaniline (PubChem CID 83087178) has the molecular formula C10H9Cl2F2N and a molecular weight of 252.09 g/mol. Its IUPAC name is 2-chloro-N-[(E)-4-chlorobut-2-enyl]-4,6-difluoroaniline.

Molecular Properties

Compound Name2-chloro-N-[(E)-4-chlorobut-2-enyl]-4,6-difluoroaniline
PubChem CID83087178
Molecular FormulaC10H9Cl2F2N
Molecular Weight252.09 g/mol
Exact Mass251.01
IUPAC Name2-chloro-N-[(E)-4-chlorobut-2-enyl]-4,6-difluoroaniline
SMILESFc1cc(F)c(NC/C=C/CCl)c(Cl)c1
InChIInChI=1S/C10H9Cl2F2N/c11-3-1-2-4-15-10-8(12)5-7(13)6-9(10)14/h1-2,5-6,15H,3-4H2/b2-1+
InChIKeyNZBDEFIPDFTASZ-OWOJBTEDSA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.09
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-4-chlorobut-2-enyl]-4,6-difluoroaniline?
The IUPAC name of 2-chloro-N-[(E)-4-chlorobut-2-enyl]-4,6-difluoroaniline (CID 83087178) is 2-chloro-N-[(E)-4-chlorobut-2-enyl]-4,6-difluoroaniline.
What is the SMILES notation for 2-chloro-N-[(E)-4-chlorobut-2-enyl]-4,6-difluoroaniline?
The canonical SMILES for 2-chloro-N-[(E)-4-chlorobut-2-enyl]-4,6-difluoroaniline is Fc1cc(F)c(NC/C=C/CCl)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[(E)-4-chlorobut-2-enyl]-4,6-difluoroaniline?
The InChIKey is NZBDEFIPDFTASZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H9Cl2F2N/c11-3-1-2-4-15-10-8(12)5-7(13)6-9(10)14/h1-2,5-6,15H,3-4H2/b2-1+.
What are the key properties of 2-chloro-N-[(E)-4-chlorobut-2-enyl]-4,6-difluoroaniline?
2-chloro-N-[(E)-4-chlorobut-2-enyl]-4,6-difluoroaniline has a molecular weight of 252.09 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-4-chlorobut-2-enyl]-4,6-difluoroaniline is sourced from PubChem (CID 83087178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).