1-[3-(difluoromethoxy)-5-fluorophenyl]-2,3,4,5,6-pentafluorobenzene

C13H4F8O — CID 134629986

IUPAC1-[3-(difluoromethoxy)-5-fluorophenyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1cc(OC(F)F)cc(-c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C13H4F8O/c14-5-1-4(2-6(3-5)22-13(20)21)7-8(15)10(17)12(19)11(18)9(7)16/h1-3,13H
InChIKeyPMBPNEAOHMFGSM-UHFFFAOYSA-N
MW328.16 g/mol
LogP4.79
Rot. Bonds3

About 1-[3-(difluoromethoxy)-5-fluorophenyl]-2,3,4,5,6-pentafluorobenzene

1-[3-(difluoromethoxy)-5-fluorophenyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 134629986) has the molecular formula C13H4F8O and a molecular weight of 328.16 g/mol. Its IUPAC name is 1-[3-(difluoromethoxy)-5-fluorophenyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[3-(difluoromethoxy)-5-fluorophenyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID134629986
Molecular FormulaC13H4F8O
Molecular Weight328.16 g/mol
Exact Mass328.01
IUPAC Name1-[3-(difluoromethoxy)-5-fluorophenyl]-2,3,4,5,6-pentafluorobenzene
SMILESFc1cc(OC(F)F)cc(-c2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C13H4F8O/c14-5-1-4(2-6(3-5)22-13(20)21)7-8(15)10(17)12(19)11(18)9(7)16/h1-3,13H
InChIKeyPMBPNEAOHMFGSM-UHFFFAOYSA-N
XLogP4.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 54.79
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

3-(difluoromethoxy)-5-fluoroaniline
CID 122199503
2-amino-4-[3-(difluoromethoxy)-5-fluorophenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169407409
N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]-4-fluorobenzenesulfonamide
CID 166453085
4-bromo-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide
CID 166453065
ethyl 5-[3-(difluoromethoxy)-5-fluorophenyl]-2H-triazole-4-carboxylate
CID 169401403
2-[3,5-di(propan-2-yloxy)phenyl]-3,4,5,6-tetrafluorobenzaldehyde
CID 87295486
5-(difluoromethoxy)-1,2-difluoro-3-phenylbenzene
CID 23208412
7-[3-(difluoromethoxy)-5-fluorophenyl]-3-(2-methoxyethyl)-2,2-dimethylquinazoline
CID 146295310
3-tert-butyl-N-[5-[3-(difluoromethoxy)-5-fluorophenyl]-2-fluorophenyl]benzenesulfonamide
CID 166453096
1-[4-(difluoromethoxy)-2-(trifluoromethyl)phenyl]-2,3,4,5,6-pentafluorobenzene
CID 134628110
1-(difluoromethoxy)-3,5-dimethylbenzene;ethane
CID 144663718
5-[[3-(difluoromethoxy)-5-fluorophenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599008

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethoxy)-5-fluorophenyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[3-(difluoromethoxy)-5-fluorophenyl]-2,3,4,5,6-pentafluorobenzene (CID 134629986) is 1-[3-(difluoromethoxy)-5-fluorophenyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[3-(difluoromethoxy)-5-fluorophenyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[3-(difluoromethoxy)-5-fluorophenyl]-2,3,4,5,6-pentafluorobenzene is Fc1cc(OC(F)F)cc(-c2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of 1-[3-(difluoromethoxy)-5-fluorophenyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is PMBPNEAOHMFGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4F8O/c14-5-1-4(2-6(3-5)22-13(20)21)7-8(15)10(17)12(19)11(18)9(7)16/h1-3,13H.
What are the key properties of 1-[3-(difluoromethoxy)-5-fluorophenyl]-2,3,4,5,6-pentafluorobenzene?
1-[3-(difluoromethoxy)-5-fluorophenyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 328.16 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethoxy)-5-fluorophenyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 134629986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).