4-bromo-2-N-[(3E,5Z)-3-fluoro-2-methylidene-1-phenylhepta-3,5-dienyl]benzene-1,2-diamine

C20H20BrFN2 — CID 135228065

IUPAC4-bromo-2-N-[(3E,5Z)-3-fluoro-2-methylidene-1-phenylhepta-3,5-dienyl]benzene-1,2-diamine
SMILESC=C(/C(F)=C\C=C/C)C(Nc1cc(Br)ccc1N)c1ccccc1
InChIInChI=1S/C20H20BrFN2/c1-3-4-10-17(22)14(2)20(15-8-6-5-7-9-15)24-19-13-16(21)11-12-18(19)23/h3-13,20,24H,2,23H2,1H3/b4-3-,17-10+
InChIKeyPYPXLSNXNHNZPB-LARIPYBASA-N
MW387.30 g/mol
LogP6.17
Rot. Bonds6

About 4-bromo-2-N-[(3E,5Z)-3-fluoro-2-methylidene-1-phenylhepta-3,5-dienyl]benzene-1,2-diamine

4-bromo-2-N-[(3E,5Z)-3-fluoro-2-methylidene-1-phenylhepta-3,5-dienyl]benzene-1,2-diamine (PubChem CID 135228065) has the molecular formula C20H20BrFN2 and a molecular weight of 387.30 g/mol. Its IUPAC name is 4-bromo-2-N-[(3E,5Z)-3-fluoro-2-methylidene-1-phenylhepta-3,5-dienyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-[(3E,5Z)-3-fluoro-2-methylidene-1-phenylhepta-3,5-dienyl]benzene-1,2-diamine
PubChem CID135228065
Molecular FormulaC20H20BrFN2
Molecular Weight387.30 g/mol
Exact Mass386.08
IUPAC Name4-bromo-2-N-[(3E,5Z)-3-fluoro-2-methylidene-1-phenylhepta-3,5-dienyl]benzene-1,2-diamine
SMILESC=C(/C(F)=C\C=C/C)C(Nc1cc(Br)ccc1N)c1ccccc1
InChIInChI=1S/C20H20BrFN2/c1-3-4-10-17(22)14(2)20(15-8-6-5-7-9-15)24-19-13-16(21)11-12-18(19)23/h3-13,20,24H,2,23H2,1H3/b4-3-,17-10+
InChIKeyPYPXLSNXNHNZPB-LARIPYBASA-N
XLogP6.17
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.30
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-[(3E,5Z)-3-fluoro-2-methylidene-1-phenylhepta-3,5-dienyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-[(3E,5Z)-3-fluoro-2-methylidene-1-phenylhepta-3,5-dienyl]benzene-1,2-diamine (CID 135228065) is 4-bromo-2-N-[(3E,5Z)-3-fluoro-2-methylidene-1-phenylhepta-3,5-dienyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-[(3E,5Z)-3-fluoro-2-methylidene-1-phenylhepta-3,5-dienyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-[(3E,5Z)-3-fluoro-2-methylidene-1-phenylhepta-3,5-dienyl]benzene-1,2-diamine is C=C(/C(F)=C\C=C/C)C(Nc1cc(Br)ccc1N)c1ccccc1.
What is the InChIKey of 4-bromo-2-N-[(3E,5Z)-3-fluoro-2-methylidene-1-phenylhepta-3,5-dienyl]benzene-1,2-diamine?
The InChIKey is PYPXLSNXNHNZPB-LARIPYBASA-N. The full InChI is InChI=1S/C20H20BrFN2/c1-3-4-10-17(22)14(2)20(15-8-6-5-7-9-15)24-19-13-16(21)11-12-18(19)23/h3-13,20,24H,2,23H2,1H3/b4-3-,17-10+.
What are the key properties of 4-bromo-2-N-[(3E,5Z)-3-fluoro-2-methylidene-1-phenylhepta-3,5-dienyl]benzene-1,2-diamine?
4-bromo-2-N-[(3E,5Z)-3-fluoro-2-methylidene-1-phenylhepta-3,5-dienyl]benzene-1,2-diamine has a molecular weight of 387.30 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-[(3E,5Z)-3-fluoro-2-methylidene-1-phenylhepta-3,5-dienyl]benzene-1,2-diamine is sourced from PubChem (CID 135228065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).