4-[[(4,4-difluorocyclohexyl)-prop-1-en-2-ylamino]methyl]-2-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]cyclohexa-1,3-dien-1-amine

C25H36F2N2 — CID 134174044

About 4-[[(4,4-difluorocyclohexyl)-prop-1-en-2-ylamino]methyl]-2-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]cyclohexa-1,3-dien-1-amine

4-[[(4,4-difluorocyclohexyl)-prop-1-en-2-ylamino]methyl]-2-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]cyclohexa-1,3-dien-1-amine (PubChem CID 134174044) has the molecular formula C25H36F2N2 and a molecular weight of 402.57 g/mol. Its IUPAC name is 4-[[(4,4-difluorocyclohexyl)-prop-1-en-2-ylamino]methyl]-2-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

• Compound Name: 4-[[(4,4-difluorocyclohexyl)-prop-1-en-2-ylamino]methyl]-2-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]cyclohexa-1,3-dien-1-amine
• PubChem CID: 134174044
• Molecular Formula: C25H36F2N2
• Molecular Weight: 402.57 g/mol
• Exact Mass: 402.28
• IUPAC Name: 4-[[(4,4-difluorocyclohexyl)-prop-1-en-2-ylamino]methyl]-2-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]cyclohexa-1,3-dien-1-amine
• SMILES: C=C/C=C(\C=C(C)C)CC1=C(N)CCC(CN(C(=C)C)C2CCC(F)(F)CC2)=C1
• InChI: InChI=1S/C25H36F2N2/c1-6-7-20(14-18(2)3)15-22-16-21(8-9-24(22)28)17-29(19(4)5)23-10-12-25(26,27)13-11-23/h6-7,14,16,23H,1,4,8-13,15,17,28H2,2-3,5H3/b20-7+
• InChIKey: QRXIMCOKFMNNGT-IFRROFPPSA-N
• XLogP: 6.80
• TPSA: 29.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.57
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
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 4-[[(4,4-difluorocyclohexyl)-prop-1-en-2-ylamino]methyl]-2-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]cyclohexa-1,3-dien-1-amine?

The IUPAC name of 4-[[(4,4-difluorocyclohexyl)-prop-1-en-2-ylamino]methyl]-2-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]cyclohexa-1,3-dien-1-amine (CID 134174044) is 4-[[(4,4-difluorocyclohexyl)-prop-1-en-2-ylamino]methyl]-2-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]cyclohexa-1,3-dien-1-amine.

What is the SMILES notation for 4-[[(4,4-difluorocyclohexyl)-prop-1-en-2-ylamino]methyl]-2-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]cyclohexa-1,3-dien-1-amine?

The canonical SMILES for 4-[[(4,4-difluorocyclohexyl)-prop-1-en-2-ylamino]methyl]-2-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]cyclohexa-1,3-dien-1-amine is C=C/C=C(\C=C(C)C)CC1=C(N)CCC(CN(C(=C)C)C2CCC(F)(F)CC2)=C1.

What is the InChIKey of 4-[[(4,4-difluorocyclohexyl)-prop-1-en-2-ylamino]methyl]-2-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]cyclohexa-1,3-dien-1-amine?

The InChIKey is QRXIMCOKFMNNGT-IFRROFPPSA-N. The full InChI is InChI=1S/C25H36F2N2/c1-6-7-20(14-18(2)3)15-22-16-21(8-9-24(22)28)17-29(19(4)5)23-10-12-25(26,27)13-11-23/h6-7,14,16,23H,1,4,8-13,15,17,28H2,2-3,5H3/b20-7+.

What are the key properties of 4-[[(4,4-difluorocyclohexyl)-prop-1-en-2-ylamino]methyl]-2-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]cyclohexa-1,3-dien-1-amine?

4-[[(4,4-difluorocyclohexyl)-prop-1-en-2-ylamino]methyl]-2-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]cyclohexa-1,3-dien-1-amine has a molecular weight of 402.57 g/mol, XLogP of 6.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4,4-difluorocyclohexyl)-prop-1-en-2-ylamino]methyl]-2-[(2Z)-2-(2-methylprop-1-enyl)penta-2,4-dienyl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 134174044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).