1-[2-[3-(difluoromethyl)phenyl]propyl]-3-[1-(3-nitro-5-propan-2-ylphenyl)propan-2-yl]-5-(trifluoromethyl)benzene

C29H30F5NO2 — CID 126710075

About 1-[2-[3-(difluoromethyl)phenyl]propyl]-3-[1-(3-nitro-5-propan-2-ylphenyl)propan-2-yl]-5-(trifluoromethyl)benzene

1-[2-[3-(difluoromethyl)phenyl]propyl]-3-[1-(3-nitro-5-propan-2-ylphenyl)propan-2-yl]-5-(trifluoromethyl)benzene (PubChem CID 126710075) has the molecular formula C29H30F5NO2 and a molecular weight of 519.55 g/mol. Its IUPAC name is 1-[2-[3-(difluoromethyl)phenyl]propyl]-3-[1-(3-nitro-5-propan-2-ylphenyl)propan-2-yl]-5-(trifluoromethyl)benzene.

Molecular Properties

• Compound Name: 1-[2-[3-(difluoromethyl)phenyl]propyl]-3-[1-(3-nitro-5-propan-2-ylphenyl)propan-2-yl]-5-(trifluoromethyl)benzene
• PubChem CID: 126710075
• Molecular Formula: C29H30F5NO2
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.22
• IUPAC Name: 1-[2-[3-(difluoromethyl)phenyl]propyl]-3-[1-(3-nitro-5-propan-2-ylphenyl)propan-2-yl]-5-(trifluoromethyl)benzene
• SMILES: CC(C)c1cc(CC(C)c2cc(CC(C)c3cccc(C(F)F)c3)cc(C(F)(F)F)c2)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C29H30F5NO2/c1-17(2)24-10-21(13-27(16-24)35(36)37)9-19(4)25-11-20(12-26(15-25)29(32,33)34)8-18(3)22-6-5-7-23(14-22)28(30)31/h5-7,10-19,28H,8-9H2,1-4H3
• InChIKey: RGHWQDVBZUHTOW-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 43.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(difluoromethyl)phenyl]propyl]-3-[1-(3-nitro-5-propan-2-ylphenyl)propan-2-yl]-5-(trifluoromethyl)benzene?

The IUPAC name of 1-[2-[3-(difluoromethyl)phenyl]propyl]-3-[1-(3-nitro-5-propan-2-ylphenyl)propan-2-yl]-5-(trifluoromethyl)benzene (CID 126710075) is 1-[2-[3-(difluoromethyl)phenyl]propyl]-3-[1-(3-nitro-5-propan-2-ylphenyl)propan-2-yl]-5-(trifluoromethyl)benzene.

What is the SMILES notation for 1-[2-[3-(difluoromethyl)phenyl]propyl]-3-[1-(3-nitro-5-propan-2-ylphenyl)propan-2-yl]-5-(trifluoromethyl)benzene?

The canonical SMILES for 1-[2-[3-(difluoromethyl)phenyl]propyl]-3-[1-(3-nitro-5-propan-2-ylphenyl)propan-2-yl]-5-(trifluoromethyl)benzene is CC(C)c1cc(CC(C)c2cc(CC(C)c3cccc(C(F)F)c3)cc(C(F)(F)F)c2)cc([N+](=O)[O-])c1.

What is the InChIKey of 1-[2-[3-(difluoromethyl)phenyl]propyl]-3-[1-(3-nitro-5-propan-2-ylphenyl)propan-2-yl]-5-(trifluoromethyl)benzene?

The InChIKey is RGHWQDVBZUHTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F5NO2/c1-17(2)24-10-21(13-27(16-24)35(36)37)9-19(4)25-11-20(12-26(15-25)29(32,33)34)8-18(3)22-6-5-7-23(14-22)28(30)31/h5-7,10-19,28H,8-9H2,1-4H3.

What are the key properties of 1-[2-[3-(difluoromethyl)phenyl]propyl]-3-[1-(3-nitro-5-propan-2-ylphenyl)propan-2-yl]-5-(trifluoromethyl)benzene?

1-[2-[3-(difluoromethyl)phenyl]propyl]-3-[1-(3-nitro-5-propan-2-ylphenyl)propan-2-yl]-5-(trifluoromethyl)benzene has a molecular weight of 519.55 g/mol, XLogP of 9.37, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(difluoromethyl)phenyl]propyl]-3-[1-(3-nitro-5-propan-2-ylphenyl)propan-2-yl]-5-(trifluoromethyl)benzene is sourced from PubChem (CID 126710075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).