2-bromo-6-fluoro-N-[(E)-1-[(Z)-[(Z)-pent-3-en-2-ylidene]amino]but-1-enyl]aniline

C15H18BrFN2 — CID 170589370

IUPAC2-bromo-6-fluoro-N-[(E)-1-[(Z)-[(Z)-pent-3-en-2-ylidene]amino]but-1-enyl]aniline
SMILESC/C=C\C(C)=N/C(=C/CC)Nc1c(F)cccc1Br
InChIInChI=1S/C15H18BrFN2/c1-4-7-11(3)18-14(8-5-2)19-15-12(16)9-6-10-13(15)17/h4,6-10,19H,5H2,1-3H3/b7-4-,14-8-,18-11-
InChIKeyVHRHVCREHBJFBF-GBBKVZNJSA-N
MW325.23 g/mol
LogP5.29
Rot. Bonds5

About 2-bromo-6-fluoro-N-[(E)-1-[(Z)-[(Z)-pent-3-en-2-ylidene]amino]but-1-enyl]aniline

2-bromo-6-fluoro-N-[(E)-1-[(Z)-[(Z)-pent-3-en-2-ylidene]amino]but-1-enyl]aniline (PubChem CID 170589370) has the molecular formula C15H18BrFN2 and a molecular weight of 325.23 g/mol. Its IUPAC name is 2-bromo-6-fluoro-N-[(E)-1-[(Z)-[(Z)-pent-3-en-2-ylidene]amino]but-1-enyl]aniline.

Molecular Properties

Compound Name2-bromo-6-fluoro-N-[(E)-1-[(Z)-[(Z)-pent-3-en-2-ylidene]amino]but-1-enyl]aniline
PubChem CID170589370
Molecular FormulaC15H18BrFN2
Molecular Weight325.23 g/mol
Exact Mass324.06
IUPAC Name2-bromo-6-fluoro-N-[(E)-1-[(Z)-[(Z)-pent-3-en-2-ylidene]amino]but-1-enyl]aniline
SMILESC/C=C\C(C)=N/C(=C/CC)Nc1c(F)cccc1Br
InChIInChI=1S/C15H18BrFN2/c1-4-7-11(3)18-14(8-5-2)19-15-12(16)9-6-10-13(15)17/h4,6-10,19H,5H2,1-3H3/b7-4-,14-8-,18-11-
InChIKeyVHRHVCREHBJFBF-GBBKVZNJSA-N
XLogP5.29
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.23
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-fluoro-N-[(E)-1-[(Z)-[(Z)-pent-3-en-2-ylidene]amino]but-1-enyl]aniline?
The IUPAC name of 2-bromo-6-fluoro-N-[(E)-1-[(Z)-[(Z)-pent-3-en-2-ylidene]amino]but-1-enyl]aniline (CID 170589370) is 2-bromo-6-fluoro-N-[(E)-1-[(Z)-[(Z)-pent-3-en-2-ylidene]amino]but-1-enyl]aniline.
What is the SMILES notation for 2-bromo-6-fluoro-N-[(E)-1-[(Z)-[(Z)-pent-3-en-2-ylidene]amino]but-1-enyl]aniline?
The canonical SMILES for 2-bromo-6-fluoro-N-[(E)-1-[(Z)-[(Z)-pent-3-en-2-ylidene]amino]but-1-enyl]aniline is C/C=C\C(C)=N/C(=C/CC)Nc1c(F)cccc1Br.
What is the InChIKey of 2-bromo-6-fluoro-N-[(E)-1-[(Z)-[(Z)-pent-3-en-2-ylidene]amino]but-1-enyl]aniline?
The InChIKey is VHRHVCREHBJFBF-GBBKVZNJSA-N. The full InChI is InChI=1S/C15H18BrFN2/c1-4-7-11(3)18-14(8-5-2)19-15-12(16)9-6-10-13(15)17/h4,6-10,19H,5H2,1-3H3/b7-4-,14-8-,18-11-.
What are the key properties of 2-bromo-6-fluoro-N-[(E)-1-[(Z)-[(Z)-pent-3-en-2-ylidene]amino]but-1-enyl]aniline?
2-bromo-6-fluoro-N-[(E)-1-[(Z)-[(Z)-pent-3-en-2-ylidene]amino]but-1-enyl]aniline has a molecular weight of 325.23 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-fluoro-N-[(E)-1-[(Z)-[(Z)-pent-3-en-2-ylidene]amino]but-1-enyl]aniline is sourced from PubChem (CID 170589370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).