2,3-difluoro-1-[(2R)-heptan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene

C28H44F2O — CID 134474882

About 2,3-difluoro-1-[(2R)-heptan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene

2,3-difluoro-1-[(2R)-heptan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene (PubChem CID 134474882) has the molecular formula C28H44F2O and a molecular weight of 434.66 g/mol. Its IUPAC name is 2,3-difluoro-1-[(2R)-heptan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

• Compound Name: 2,3-difluoro-1-[(2R)-heptan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
• PubChem CID: 134474882
• Molecular Formula: C28H44F2O
• Molecular Weight: 434.66 g/mol
• Exact Mass: 434.34
• IUPAC Name: 2,3-difluoro-1-[(2R)-heptan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
• SMILES: CCCCC[C@@H](C)Oc1ccc(C2CCC(C3CCC(CCC)CC3)CC2)c(F)c1F
• InChI: InChI=1S/C28H44F2O/c1-4-6-7-9-20(3)31-26-19-18-25(27(29)28(26)30)24-16-14-23(15-17-24)22-12-10-21(8-5-2)11-13-22/h18-24H,4-17H2,1-3H3/t20-,21?,22?,23?,24?/m1/s1
• InChIKey: PXLIUIQPHKOJQR-AZQVTIPCSA-N
• XLogP: 9.19
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.66
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[(2R)-heptan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?

The IUPAC name of 2,3-difluoro-1-[(2R)-heptan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene (CID 134474882) is 2,3-difluoro-1-[(2R)-heptan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene.

What is the SMILES notation for 2,3-difluoro-1-[(2R)-heptan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?

The canonical SMILES for 2,3-difluoro-1-[(2R)-heptan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene is CCCCC[C@@H](C)Oc1ccc(C2CCC(C3CCC(CCC)CC3)CC2)c(F)c1F.

What is the InChIKey of 2,3-difluoro-1-[(2R)-heptan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?

The InChIKey is PXLIUIQPHKOJQR-AZQVTIPCSA-N. The full InChI is InChI=1S/C28H44F2O/c1-4-6-7-9-20(3)31-26-19-18-25(27(29)28(26)30)24-16-14-23(15-17-24)22-12-10-21(8-5-2)11-13-22/h18-24H,4-17H2,1-3H3/t20-,21?,22?,23?,24?/m1/s1.

What are the key properties of 2,3-difluoro-1-[(2R)-heptan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?

2,3-difluoro-1-[(2R)-heptan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene has a molecular weight of 434.66 g/mol, XLogP of 9.19, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-difluoro-1-[(2R)-heptan-2-yl]oxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 134474882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).