6-[2,6-difluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

C27H12F8 — CID 138458336

IUPAC6-[2,6-difluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
SMILESFc1ccccc1/C=C/c1cc(F)c(-c2ccc3c(F)c(C#CC(F)(F)F)c(F)cc3c2)c(F)c1
InChIInChI=1S/C27H12F8/c28-21-4-2-1-3-16(21)6-5-15-11-23(30)25(24(31)12-15)17-7-8-19-18(13-17)14-22(29)20(26(19)32)9-10-27(33,34)35/h1-8,11-14H/b6-5+
InChIKeyAYVATNGMUQGHTI-AATRIKPKSA-N
MW488.38 g/mol
LogP8.29
Rot. Bonds3

About 6-[2,6-difluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

6-[2,6-difluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 138458336) has the molecular formula C27H12F8 and a molecular weight of 488.38 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

Molecular Properties

Compound Name6-[2,6-difluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
PubChem CID138458336
Molecular FormulaC27H12F8
Molecular Weight488.38 g/mol
Exact Mass488.08
IUPAC Name6-[2,6-difluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
SMILESFc1ccccc1/C=C/c1cc(F)c(-c2ccc3c(F)c(C#CC(F)(F)F)c(F)cc3c2)c(F)c1
InChIInChI=1S/C27H12F8/c28-21-4-2-1-3-16(21)6-5-15-11-23(30)25(24(31)12-15)17-7-8-19-18(13-17)14-22(29)20(26(19)32)9-10-27(33,34)35/h1-8,11-14H/b6-5+
InChIKeyAYVATNGMUQGHTI-AATRIKPKSA-N
XLogP8.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.38
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The IUPAC name of 6-[2,6-difluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (CID 138458336) is 6-[2,6-difluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.
What is the SMILES notation for 6-[2,6-difluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The canonical SMILES for 6-[2,6-difluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is Fc1ccccc1/C=C/c1cc(F)c(-c2ccc3c(F)c(C#CC(F)(F)F)c(F)cc3c2)c(F)c1.
What is the InChIKey of 6-[2,6-difluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
The InChIKey is AYVATNGMUQGHTI-AATRIKPKSA-N. The full InChI is InChI=1S/C27H12F8/c28-21-4-2-1-3-16(21)6-5-15-11-23(30)25(24(31)12-15)17-7-8-19-18(13-17)14-22(29)20(26(19)32)9-10-27(33,34)35/h1-8,11-14H/b6-5+.
What are the key properties of 6-[2,6-difluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?
6-[2,6-difluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 488.38 g/mol, XLogP of 8.29, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-difluoro-4-[(E)-2-(2-fluorophenyl)ethenyl]phenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 138458336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).