1-[difluoro(methoxy)methyl]-2,3,5,6-tetrafluoro-4-methylbenzene

C9H6F6O — CID 58718950

IUPAC1-[difluoro(methoxy)methyl]-2,3,5,6-tetrafluoro-4-methylbenzene
SMILESCOC(F)(F)c1c(F)c(F)c(C)c(F)c1F
InChIInChI=1S/C9H6F6O/c1-3-5(10)7(12)4(8(13)6(3)11)9(14,15)16-2/h1-2H3
InChIKeyPWYZQZQDONXWCW-UHFFFAOYSA-N
MW244.13 g/mol
LogP3.25
Rot. Bonds2

About 1-[difluoro(methoxy)methyl]-2,3,5,6-tetrafluoro-4-methylbenzene

1-[difluoro(methoxy)methyl]-2,3,5,6-tetrafluoro-4-methylbenzene (PubChem CID 58718950) has the molecular formula C9H6F6O and a molecular weight of 244.13 g/mol. Its IUPAC name is 1-[difluoro(methoxy)methyl]-2,3,5,6-tetrafluoro-4-methylbenzene.

Molecular Properties

Compound Name1-[difluoro(methoxy)methyl]-2,3,5,6-tetrafluoro-4-methylbenzene
PubChem CID58718950
Molecular FormulaC9H6F6O
Molecular Weight244.13 g/mol
Exact Mass244.03
IUPAC Name1-[difluoro(methoxy)methyl]-2,3,5,6-tetrafluoro-4-methylbenzene
SMILESCOC(F)(F)c1c(F)c(F)c(C)c(F)c1F
InChIInChI=1S/C9H6F6O/c1-3-5(10)7(12)4(8(13)6(3)11)9(14,15)16-2/h1-2H3
InChIKeyPWYZQZQDONXWCW-UHFFFAOYSA-N
XLogP3.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.13
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[difluoro(methoxy)methyl]-2,3,5,6-tetrafluoro-4-methylbenzene?
The IUPAC name of 1-[difluoro(methoxy)methyl]-2,3,5,6-tetrafluoro-4-methylbenzene (CID 58718950) is 1-[difluoro(methoxy)methyl]-2,3,5,6-tetrafluoro-4-methylbenzene.
What is the SMILES notation for 1-[difluoro(methoxy)methyl]-2,3,5,6-tetrafluoro-4-methylbenzene?
The canonical SMILES for 1-[difluoro(methoxy)methyl]-2,3,5,6-tetrafluoro-4-methylbenzene is COC(F)(F)c1c(F)c(F)c(C)c(F)c1F.
What is the InChIKey of 1-[difluoro(methoxy)methyl]-2,3,5,6-tetrafluoro-4-methylbenzene?
The InChIKey is PWYZQZQDONXWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F6O/c1-3-5(10)7(12)4(8(13)6(3)11)9(14,15)16-2/h1-2H3.
What are the key properties of 1-[difluoro(methoxy)methyl]-2,3,5,6-tetrafluoro-4-methylbenzene?
1-[difluoro(methoxy)methyl]-2,3,5,6-tetrafluoro-4-methylbenzene has a molecular weight of 244.13 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro(methoxy)methyl]-2,3,5,6-tetrafluoro-4-methylbenzene is sourced from PubChem (CID 58718950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).