2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]naphthalene

C31H25F7O — CID 139873036

About 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]naphthalene

2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]naphthalene (PubChem CID 139873036) has the molecular formula C31H25F7O and a molecular weight of 546.53 g/mol. Its IUPAC name is 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]naphthalene.

Molecular Properties

• Compound Name: 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]naphthalene
• PubChem CID: 139873036
• Molecular Formula: C31H25F7O
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.18
• IUPAC Name: 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]naphthalene
• SMILES: C/C=C/CCc1ccc(-c2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)c(F)c1
• InChI: InChI=1S/C31H25F7O/c1-2-3-4-5-19-7-12-24(26(32)14-19)22-11-13-25-23(17-22)10-9-21(29(25)35)8-6-20-15-27(33)30(28(34)16-20)39-18-31(36,37)38/h2-3,7,9-17H,4-6,8,18H2,1H3/b3-2+
• InChIKey: HQJUJFNMOGZOIF-NSCUHMNNSA-N
• XLogP: 9.30
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]naphthalene?

The IUPAC name of 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]naphthalene (CID 139873036) is 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]naphthalene.

What is the SMILES notation for 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]naphthalene?

The canonical SMILES for 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]naphthalene is C/C=C/CCc1ccc(-c2ccc3c(F)c(CCc4cc(F)c(OCC(F)(F)F)c(F)c4)ccc3c2)c(F)c1.

What is the InChIKey of 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]naphthalene?

The InChIKey is HQJUJFNMOGZOIF-NSCUHMNNSA-N. The full InChI is InChI=1S/C31H25F7O/c1-2-3-4-5-19-7-12-24(26(32)14-19)22-11-13-25-23(17-22)10-9-21(29(25)35)8-6-20-15-27(33)30(28(34)16-20)39-18-31(36,37)38/h2-3,7,9-17H,4-6,8,18H2,1H3/b3-2+.

What are the key properties of 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]naphthalene?

2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]naphthalene has a molecular weight of 546.53 g/mol, XLogP of 9.30, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-fluoro-4-[(E)-pent-3-enyl]phenyl]naphthalene is sourced from PubChem (CID 139873036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).