(1R,6S)-1-(2-amino-4-chlorophenyl)-6-(3-chlorophenyl)-3-(5-fluoro-2-methylphenyl)cyclohex-2-ene-1-carbaldehyde

C26H22Cl2FNO — CID 143864159

About (1R,6S)-1-(2-amino-4-chlorophenyl)-6-(3-chlorophenyl)-3-(5-fluoro-2-methylphenyl)cyclohex-2-ene-1-carbaldehyde

(1R,6S)-1-(2-amino-4-chlorophenyl)-6-(3-chlorophenyl)-3-(5-fluoro-2-methylphenyl)cyclohex-2-ene-1-carbaldehyde (PubChem CID 143864159) has the molecular formula C26H22Cl2FNO and a molecular weight of 454.37 g/mol. Its IUPAC name is (1R,6S)-1-(2-amino-4-chlorophenyl)-6-(3-chlorophenyl)-3-(5-fluoro-2-methylphenyl)cyclohex-2-ene-1-carbaldehyde.

Molecular Properties

• Compound Name: (1R,6S)-1-(2-amino-4-chlorophenyl)-6-(3-chlorophenyl)-3-(5-fluoro-2-methylphenyl)cyclohex-2-ene-1-carbaldehyde
• PubChem CID: 143864159
• Molecular Formula: C26H22Cl2FNO
• Molecular Weight: 454.37 g/mol
• Exact Mass: 453.11
• IUPAC Name: (1R,6S)-1-(2-amino-4-chlorophenyl)-6-(3-chlorophenyl)-3-(5-fluoro-2-methylphenyl)cyclohex-2-ene-1-carbaldehyde
• SMILES: Cc1ccc(F)cc1C1=C[C@](C=O)(c2ccc(Cl)cc2N)[C@H](c2cccc(Cl)c2)CC1
• InChI: InChI=1S/C26H22Cl2FNO/c1-16-5-8-21(29)13-22(16)18-6-9-23(17-3-2-4-19(27)11-17)26(14-18,15-31)24-10-7-20(28)12-25(24)30/h2-5,7-8,10-15,23H,6,9,30H2,1H3/t23-,26+/m0/s1
• InChIKey: GTXSSAVUIQMDHA-JYFHCDHNSA-N
• XLogP: 7.12
• TPSA: 43.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.37
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-1-(2-amino-4-chlorophenyl)-6-(3-chlorophenyl)-3-(5-fluoro-2-methylphenyl)cyclohex-2-ene-1-carbaldehyde?

The IUPAC name of (1R,6S)-1-(2-amino-4-chlorophenyl)-6-(3-chlorophenyl)-3-(5-fluoro-2-methylphenyl)cyclohex-2-ene-1-carbaldehyde (CID 143864159) is (1R,6S)-1-(2-amino-4-chlorophenyl)-6-(3-chlorophenyl)-3-(5-fluoro-2-methylphenyl)cyclohex-2-ene-1-carbaldehyde.

What is the SMILES notation for (1R,6S)-1-(2-amino-4-chlorophenyl)-6-(3-chlorophenyl)-3-(5-fluoro-2-methylphenyl)cyclohex-2-ene-1-carbaldehyde?

The canonical SMILES for (1R,6S)-1-(2-amino-4-chlorophenyl)-6-(3-chlorophenyl)-3-(5-fluoro-2-methylphenyl)cyclohex-2-ene-1-carbaldehyde is Cc1ccc(F)cc1C1=C[C@](C=O)(c2ccc(Cl)cc2N)[C@H](c2cccc(Cl)c2)CC1.

What is the InChIKey of (1R,6S)-1-(2-amino-4-chlorophenyl)-6-(3-chlorophenyl)-3-(5-fluoro-2-methylphenyl)cyclohex-2-ene-1-carbaldehyde?

The InChIKey is GTXSSAVUIQMDHA-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H22Cl2FNO/c1-16-5-8-21(29)13-22(16)18-6-9-23(17-3-2-4-19(27)11-17)26(14-18,15-31)24-10-7-20(28)12-25(24)30/h2-5,7-8,10-15,23H,6,9,30H2,1H3/t23-,26+/m0/s1.

What are the key properties of (1R,6S)-1-(2-amino-4-chlorophenyl)-6-(3-chlorophenyl)-3-(5-fluoro-2-methylphenyl)cyclohex-2-ene-1-carbaldehyde?

(1R,6S)-1-(2-amino-4-chlorophenyl)-6-(3-chlorophenyl)-3-(5-fluoro-2-methylphenyl)cyclohex-2-ene-1-carbaldehyde has a molecular weight of 454.37 g/mol, XLogP of 7.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,6S)-1-(2-amino-4-chlorophenyl)-6-(3-chlorophenyl)-3-(5-fluoro-2-methylphenyl)cyclohex-2-ene-1-carbaldehyde is sourced from PubChem (CID 143864159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).