2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-heptylpyrimidine

C30H28F6N2O — CID 139871071

About 2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-heptylpyrimidine

2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-heptylpyrimidine (PubChem CID 139871071) has the molecular formula C30H28F6N2O and a molecular weight of 546.56 g/mol. Its IUPAC name is 2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-heptylpyrimidine.

Molecular Properties

• Compound Name: 2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-heptylpyrimidine
• PubChem CID: 139871071
• Molecular Formula: C30H28F6N2O
• Molecular Weight: 546.56 g/mol
• Exact Mass: 546.21
• IUPAC Name: 2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-heptylpyrimidine
• SMILES: CCCCCCCc1ccnc(-c2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)n1
• InChI: InChI=1S/C30H28F6N2O/c1-2-3-4-5-6-7-23-14-15-37-29(38-23)22-12-13-24-21(18-22)11-10-20(27(24)33)9-8-19-16-25(31)28(26(32)17-19)39-30(34,35)36/h10-18H,2-9H2,1H3
• InChIKey: HEXFEGOLJHBXIO-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.56
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-heptylpyrimidine?

The IUPAC name of 2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-heptylpyrimidine (CID 139871071) is 2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-heptylpyrimidine.

What is the SMILES notation for 2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-heptylpyrimidine?

The canonical SMILES for 2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-heptylpyrimidine is CCCCCCCc1ccnc(-c2ccc3c(F)c(CCc4cc(F)c(OC(F)(F)F)c(F)c4)ccc3c2)n1.

What is the InChIKey of 2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-heptylpyrimidine?

The InChIKey is HEXFEGOLJHBXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F6N2O/c1-2-3-4-5-6-7-23-14-15-37-29(38-23)22-12-13-24-21(18-22)11-10-20(27(24)33)9-8-19-16-25(31)28(26(32)17-19)39-30(34,35)36/h10-18H,2-9H2,1H3.

What are the key properties of 2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-heptylpyrimidine?

2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-heptylpyrimidine has a molecular weight of 546.56 g/mol, XLogP of 8.91, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-4-heptylpyrimidine is sourced from PubChem (CID 139871071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).