4-[2,3,4,5-tetrafluoro-6-[2,3,4,5,6-pentafluoro-1,6-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenol

C20H5F15O — CID 141196647

IUPAC4-[2,3,4,5-tetrafluoro-6-[2,3,4,5,6-pentafluoro-1,6-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenol
SMILESOc1ccc(-c2c(F)c(F)c(F)c(F)c2C2(C(F)(F)F)C(F)=C(F)C(F)=C(F)C2(F)C(F)(F)F)cc1
InChIInChI=1S/C20H5F15O/c21-9-7(5-1-3-6(36)4-2-5)8(10(22)12(24)11(9)23)17(19(30,31)32)15(27)13(25)14(26)16(28)18(17,29)20(33,34)35/h1-4,36H
InChIKeyOVFPUAAYXCOMLE-UHFFFAOYSA-N
MW546.23 g/mol
LogP8.00
Rot. Bonds2

About 4-[2,3,4,5-tetrafluoro-6-[2,3,4,5,6-pentafluoro-1,6-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenol

4-[2,3,4,5-tetrafluoro-6-[2,3,4,5,6-pentafluoro-1,6-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenol (PubChem CID 141196647) has the molecular formula C20H5F15O and a molecular weight of 546.23 g/mol. Its IUPAC name is 4-[2,3,4,5-tetrafluoro-6-[2,3,4,5,6-pentafluoro-1,6-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenol.

Molecular Properties

Compound Name4-[2,3,4,5-tetrafluoro-6-[2,3,4,5,6-pentafluoro-1,6-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenol
PubChem CID141196647
Molecular FormulaC20H5F15O
Molecular Weight546.23 g/mol
Exact Mass546.01
IUPAC Name4-[2,3,4,5-tetrafluoro-6-[2,3,4,5,6-pentafluoro-1,6-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenol
SMILESOc1ccc(-c2c(F)c(F)c(F)c(F)c2C2(C(F)(F)F)C(F)=C(F)C(F)=C(F)C2(F)C(F)(F)F)cc1
InChIInChI=1S/C20H5F15O/c21-9-7(5-1-3-6(36)4-2-5)8(10(22)12(24)11(9)23)17(19(30,31)32)15(27)13(25)14(26)16(28)18(17,29)20(33,34)35/h1-4,36H
InChIKeyOVFPUAAYXCOMLE-UHFFFAOYSA-N
XLogP8.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.23
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3,4,5-tetrafluoro-6-[2,3,4,5,6-pentafluoro-1,6-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenol?
The IUPAC name of 4-[2,3,4,5-tetrafluoro-6-[2,3,4,5,6-pentafluoro-1,6-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenol (CID 141196647) is 4-[2,3,4,5-tetrafluoro-6-[2,3,4,5,6-pentafluoro-1,6-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenol.
What is the SMILES notation for 4-[2,3,4,5-tetrafluoro-6-[2,3,4,5,6-pentafluoro-1,6-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenol?
The canonical SMILES for 4-[2,3,4,5-tetrafluoro-6-[2,3,4,5,6-pentafluoro-1,6-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenol is Oc1ccc(-c2c(F)c(F)c(F)c(F)c2C2(C(F)(F)F)C(F)=C(F)C(F)=C(F)C2(F)C(F)(F)F)cc1.
What is the InChIKey of 4-[2,3,4,5-tetrafluoro-6-[2,3,4,5,6-pentafluoro-1,6-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenol?
The InChIKey is OVFPUAAYXCOMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H5F15O/c21-9-7(5-1-3-6(36)4-2-5)8(10(22)12(24)11(9)23)17(19(30,31)32)15(27)13(25)14(26)16(28)18(17,29)20(33,34)35/h1-4,36H.
What are the key properties of 4-[2,3,4,5-tetrafluoro-6-[2,3,4,5,6-pentafluoro-1,6-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenol?
4-[2,3,4,5-tetrafluoro-6-[2,3,4,5,6-pentafluoro-1,6-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenol has a molecular weight of 546.23 g/mol, XLogP of 8.00, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3,4,5-tetrafluoro-6-[2,3,4,5,6-pentafluoro-1,6-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]phenyl]phenol is sourced from PubChem (CID 141196647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).