1,2,3,4,5-pentafluoro-6-(trifluoromethoxy)benzene

C7F8O — CID 54122357

IUPAC1,2,3,4,5-pentafluoro-6-(trifluoromethoxy)benzene
SMILESFc1c(F)c(F)c(OC(F)(F)F)c(F)c1F
InChIInChI=1S/C7F8O/c8-1-2(9)4(11)6(5(12)3(1)10)16-7(13,14)15
InChIKeyNOPMTKGVVHUQTC-UHFFFAOYSA-N
MW252.06 g/mol
LogP3.28
Rot. Bonds1

About 1,2,3,4,5-pentafluoro-6-(trifluoromethoxy)benzene

1,2,3,4,5-pentafluoro-6-(trifluoromethoxy)benzene (PubChem CID 54122357) has the molecular formula C7F8O and a molecular weight of 252.06 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-(trifluoromethoxy)benzene
PubChem CID54122357
Molecular FormulaC7F8O
Molecular Weight252.06 g/mol
Exact Mass251.98
IUPAC Name1,2,3,4,5-pentafluoro-6-(trifluoromethoxy)benzene
SMILESFc1c(F)c(F)c(OC(F)(F)F)c(F)c1F
InChIInChI=1S/C7F8O/c8-1-2(9)4(11)6(5(12)3(1)10)16-7(13,14)15
InChIKeyNOPMTKGVVHUQTC-UHFFFAOYSA-N
XLogP3.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.06
LogP ≤ 53.28
H-Bond Donors ≤ 50
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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Related Compounds

1,4-Dimethoxytetrafluorobenzene
CID 607045
Pentafluoromethoxybenzene
CID 67849
4-(Trifluoromethoxy)fluorobenzene
CID 67698
Pentafluorophenyl Trifluoroacetate
CID 4327891
Propanoyl fluoride, 2,3,3,3-tetrafluoro-2-(2,3,4,5,6-pentafluorophenoxy)-
CID 90764
Pentafluoro[1,2,2-trifluoro-2-[(trifluorovinyl)oxy]-1-(trifluoromethyl)ethoxy]benzene
CID 90525
2,3,5,6-Tetrafluoroanisole
CID 75351
1,2,3,4,5-Pentafluoro-6-pentafluorophenoxybenzene
CID 631653
1-Fluoro-2-(trifluoromethoxy)benzene
CID 2777283
1-Fluoro-3-(trifluoromethoxy)benzene
CID 2777286
Pentafluorophenyl Chlorothionoformate
CID 5214725
Pentafluorophenyl chloroformate
CID 14090568

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-(trifluoromethoxy)benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-(trifluoromethoxy)benzene (CID 54122357) is 1,2,3,4,5-pentafluoro-6-(trifluoromethoxy)benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-(trifluoromethoxy)benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-(trifluoromethoxy)benzene is Fc1c(F)c(F)c(OC(F)(F)F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-(trifluoromethoxy)benzene?
The InChIKey is NOPMTKGVVHUQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7F8O/c8-1-2(9)4(11)6(5(12)3(1)10)16-7(13,14)15.
What are the key properties of 1,2,3,4,5-pentafluoro-6-(trifluoromethoxy)benzene?
1,2,3,4,5-pentafluoro-6-(trifluoromethoxy)benzene has a molecular weight of 252.06 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-(trifluoromethoxy)benzene is sourced from PubChem (CID 54122357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).