6-[2-[2,6-difluoro-4-(2-fluoro-4-methylcyclohex-2-en-1-yl)phenyl]-2,2-difluoroethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

C28H18F10 — CID 138468601

About 6-[2-[2,6-difluoro-4-(2-fluoro-4-methylcyclohex-2-en-1-yl)phenyl]-2,2-difluoroethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

6-[2-[2,6-difluoro-4-(2-fluoro-4-methylcyclohex-2-en-1-yl)phenyl]-2,2-difluoroethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 138468601) has the molecular formula C28H18F10 and a molecular weight of 544.43 g/mol. Its IUPAC name is 6-[2-[2,6-difluoro-4-(2-fluoro-4-methylcyclohex-2-en-1-yl)phenyl]-2,2-difluoroethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

Molecular Properties

• Compound Name: 6-[2-[2,6-difluoro-4-(2-fluoro-4-methylcyclohex-2-en-1-yl)phenyl]-2,2-difluoroethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• PubChem CID: 138468601
• Molecular Formula: C28H18F10
• Molecular Weight: 544.43 g/mol
• Exact Mass: 544.12
• IUPAC Name: 6-[2-[2,6-difluoro-4-(2-fluoro-4-methylcyclohex-2-en-1-yl)phenyl]-2,2-difluoroethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• SMILES: CC1C=C(F)C(c2cc(F)c(C(F)(F)Cc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)c(F)c2)CC1
• InChI: InChI=1S/C28H18F10/c1-14-2-4-18(21(29)8-14)17-11-23(31)25(24(32)12-17)27(34,35)13-15-3-5-19-16(9-15)10-22(30)20(26(19)33)6-7-28(36,37)38/h3,5,8-12,14,18H,2,4,13H2,1H3
• InChIKey: BWGXDCSVKITQLY-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.43
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2,6-difluoro-4-(2-fluoro-4-methylcyclohex-2-en-1-yl)phenyl]-2,2-difluoroethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The IUPAC name of 6-[2-[2,6-difluoro-4-(2-fluoro-4-methylcyclohex-2-en-1-yl)phenyl]-2,2-difluoroethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (CID 138468601) is 6-[2-[2,6-difluoro-4-(2-fluoro-4-methylcyclohex-2-en-1-yl)phenyl]-2,2-difluoroethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

What is the SMILES notation for 6-[2-[2,6-difluoro-4-(2-fluoro-4-methylcyclohex-2-en-1-yl)phenyl]-2,2-difluoroethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The canonical SMILES for 6-[2-[2,6-difluoro-4-(2-fluoro-4-methylcyclohex-2-en-1-yl)phenyl]-2,2-difluoroethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is CC1C=C(F)C(c2cc(F)c(C(F)(F)Cc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)c(F)c2)CC1.

What is the InChIKey of 6-[2-[2,6-difluoro-4-(2-fluoro-4-methylcyclohex-2-en-1-yl)phenyl]-2,2-difluoroethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The InChIKey is BWGXDCSVKITQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F10/c1-14-2-4-18(21(29)8-14)17-11-23(31)25(24(32)12-17)27(34,35)13-15-3-5-19-16(9-15)10-22(30)20(26(19)33)6-7-28(36,37)38/h3,5,8-12,14,18H,2,4,13H2,1H3.

What are the key properties of 6-[2-[2,6-difluoro-4-(2-fluoro-4-methylcyclohex-2-en-1-yl)phenyl]-2,2-difluoroethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

6-[2-[2,6-difluoro-4-(2-fluoro-4-methylcyclohex-2-en-1-yl)phenyl]-2,2-difluoroethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 544.43 g/mol, XLogP of 9.01, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2,6-difluoro-4-(2-fluoro-4-methylcyclohex-2-en-1-yl)phenyl]-2,2-difluoroethyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 138468601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).