(E)-2-N-[1-(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-N-[(3Z)-5-methylidenenona-1,3-dien-4-yl]prop-1-ene-1,2-diamine

C22H32F2N2 — CID 167146945

About (E)-2-N-[1-(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-N-[(3Z)-5-methylidenenona-1,3-dien-4-yl]prop-1-ene-1,2-diamine

(E)-2-N-[1-(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-N-[(3Z)-5-methylidenenona-1,3-dien-4-yl]prop-1-ene-1,2-diamine (PubChem CID 167146945) has the molecular formula C22H32F2N2 and a molecular weight of 362.51 g/mol. Its IUPAC name is (E)-2-N-[1-(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-N-[(3Z)-5-methylidenenona-1,3-dien-4-yl]prop-1-ene-1,2-diamine.

Molecular Properties

• Compound Name: (E)-2-N-[1-(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-N-[(3Z)-5-methylidenenona-1,3-dien-4-yl]prop-1-ene-1,2-diamine
• PubChem CID: 167146945
• Molecular Formula: C22H32F2N2
• Molecular Weight: 362.51 g/mol
• Exact Mass: 362.25
• IUPAC Name: (E)-2-N-[1-(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-N-[(3Z)-5-methylidenenona-1,3-dien-4-yl]prop-1-ene-1,2-diamine
• SMILES: C=C/C=C(\N/C=C(\C)NC(C)C1=CCC(C)(F)C=C1F)C(=C)CCCC
• InChI: InChI=1S/C22H32F2N2/c1-7-9-11-16(3)21(10-8-2)25-15-17(4)26-18(5)19-12-13-22(6,24)14-20(19)23/h8,10,12,14-15,18,25-26H,2-3,7,9,11,13H2,1,4-6H3/b17-15+,21-10-
• InChIKey: XOQXGACUQHTMSQ-APKFBVIQSA-N
• XLogP: 6.14
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.51
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-N-[1-(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-N-[(3Z)-5-methylidenenona-1,3-dien-4-yl]prop-1-ene-1,2-diamine?

The IUPAC name of (E)-2-N-[1-(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-N-[(3Z)-5-methylidenenona-1,3-dien-4-yl]prop-1-ene-1,2-diamine (CID 167146945) is (E)-2-N-[1-(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-N-[(3Z)-5-methylidenenona-1,3-dien-4-yl]prop-1-ene-1,2-diamine.

What is the SMILES notation for (E)-2-N-[1-(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-N-[(3Z)-5-methylidenenona-1,3-dien-4-yl]prop-1-ene-1,2-diamine?

The canonical SMILES for (E)-2-N-[1-(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-N-[(3Z)-5-methylidenenona-1,3-dien-4-yl]prop-1-ene-1,2-diamine is C=C/C=C(\N/C=C(\C)NC(C)C1=CCC(C)(F)C=C1F)C(=C)CCCC.

What is the InChIKey of (E)-2-N-[1-(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-N-[(3Z)-5-methylidenenona-1,3-dien-4-yl]prop-1-ene-1,2-diamine?

The InChIKey is XOQXGACUQHTMSQ-APKFBVIQSA-N. The full InChI is InChI=1S/C22H32F2N2/c1-7-9-11-16(3)21(10-8-2)25-15-17(4)26-18(5)19-12-13-22(6,24)14-20(19)23/h8,10,12,14-15,18,25-26H,2-3,7,9,11,13H2,1,4-6H3/b17-15+,21-10-.

What are the key properties of (E)-2-N-[1-(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-N-[(3Z)-5-methylidenenona-1,3-dien-4-yl]prop-1-ene-1,2-diamine?

(E)-2-N-[1-(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-N-[(3Z)-5-methylidenenona-1,3-dien-4-yl]prop-1-ene-1,2-diamine has a molecular weight of 362.51 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-N-[1-(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)ethyl]-1-N-[(3Z)-5-methylidenenona-1,3-dien-4-yl]prop-1-ene-1,2-diamine is sourced from PubChem (CID 167146945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).