6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene

C27H28F6O — CID 139855843

IUPAC6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
SMILESCCCCCCCc1cc(F)c(CCc2ccc3c(F)c(OCC(F)(F)F)ccc3c2)c(F)c1
InChIInChI=1S/C27H28F6O/c1-2-3-4-5-6-7-19-15-23(28)22(24(29)16-19)12-9-18-8-11-21-20(14-18)10-13-25(26(21)30)34-17-27(31,32)33/h8,10-11,13-16H,2-7,9,12,17H2,1H3
InChIKeyPAGNHNOXONLZCM-UHFFFAOYSA-N
MW482.51 g/mol
LogP8.50
Rot. Bonds11

About 6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene

6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene (PubChem CID 139855843) has the molecular formula C27H28F6O and a molecular weight of 482.51 g/mol. Its IUPAC name is 6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene.

Molecular Properties

Compound Name6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
PubChem CID139855843
Molecular FormulaC27H28F6O
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Name6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
SMILESCCCCCCCc1cc(F)c(CCc2ccc3c(F)c(OCC(F)(F)F)ccc3c2)c(F)c1
InChIInChI=1S/C27H28F6O/c1-2-3-4-5-6-7-19-15-23(28)22(24(29)16-19)12-9-18-8-11-21-20(14-18)10-13-25(26(21)30)34-17-27(31,32)33/h8,10-11,13-16H,2-7,9,12,17H2,1H3
InChIKeyPAGNHNOXONLZCM-UHFFFAOYSA-N
XLogP8.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-6-(2-fluoro-4-pentylphenyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855410
6-(2,6-difluoro-4-pentylphenyl)-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139856604
6-[2-(2,6-difluoro-4-hexoxyphenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139874793
6-[2,6-difluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139856403
6-[2-[2,6-difluoro-4-(3-methoxypropyl)phenyl]ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139871153
2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene
CID 139874454
6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
CID 139856361
6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139871047
6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene
CID 139872902
1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-hexoxyphenyl)naphthalene
CID 139875314
2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoronaphthalene
CID 139874931
6-[2-(4-but-3-enyl-2,6-difluorophenyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139871093

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene?
The IUPAC name of 6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene (CID 139855843) is 6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene.
What is the SMILES notation for 6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene?
The canonical SMILES for 6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene is CCCCCCCc1cc(F)c(CCc2ccc3c(F)c(OCC(F)(F)F)ccc3c2)c(F)c1.
What is the InChIKey of 6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene?
The InChIKey is PAGNHNOXONLZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F6O/c1-2-3-4-5-6-7-19-15-23(28)22(24(29)16-19)12-9-18-8-11-21-20(14-18)10-13-25(26(21)30)34-17-27(31,32)33/h8,10-11,13-16H,2-7,9,12,17H2,1H3.
What are the key properties of 6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene?
6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene has a molecular weight of 482.51 g/mol, XLogP of 8.50, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene is sourced from PubChem (CID 139855843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).