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

C31H30F6N2O — CID 139874769

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

2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-heptylpyrimidine (PubChem CID 139874769) has the molecular formula C31H30F6N2O and a molecular weight of 560.58 g/mol. Its IUPAC name is 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-heptylpyrimidine.

Molecular Properties

• Compound Name: 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-heptylpyrimidine
• PubChem CID: 139874769
• Molecular Formula: C31H30F6N2O
• Molecular Weight: 560.58 g/mol
• Exact Mass: 560.23
• IUPAC Name: 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-heptylpyrimidine
• SMILES: CCCCCCCc1cnc(-c2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)nc1
• InChI: InChI=1S/C31H30F6N2O/c1-2-3-4-5-6-7-21-17-38-30(39-18-21)24-12-13-25-23(16-24)11-10-22(28(25)34)9-8-20-14-26(32)29(27(33)15-20)40-19-31(35,36)37/h10-18H,2-9,19H2,1H3
• InChIKey: WLNDVEMKNHBEOW-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.58
LogP ≤ 5	8.95
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-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-heptylpyrimidine?

The IUPAC name of 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-heptylpyrimidine (CID 139874769) is 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-heptylpyrimidine.

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

The canonical SMILES for 2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-heptylpyrimidine is CCCCCCCc1cnc(-c2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)nc1.

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

The InChIKey is WLNDVEMKNHBEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F6N2O/c1-2-3-4-5-6-7-21-17-38-30(39-18-21)24-12-13-25-23(16-24)11-10-22(28(25)34)9-8-20-14-26(32)29(27(33)15-20)40-19-31(35,36)37/h10-18H,2-9,19H2,1H3.

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

2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-heptylpyrimidine has a molecular weight of 560.58 g/mol, XLogP of 8.95, 12 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-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-heptylpyrimidine is sourced from PubChem (CID 139874769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).