1-[ethoxy(difluoro)methyl]-2,3,4-trifluorobenzene

C9H7F5O — CID 90873680

IUPAC1-[ethoxy(difluoro)methyl]-2,3,4-trifluorobenzene
SMILESCCOC(F)(F)c1ccc(F)c(F)c1F
InChIInChI=1S/C9H7F5O/c1-2-15-9(13,14)5-3-4-6(10)8(12)7(5)11/h3-4H,2H2,1H3
InChIKeyBYJRIIBXVWEGMC-UHFFFAOYSA-N
MW226.14 g/mol
LogP3.19
Rot. Bonds3

About 1-[ethoxy(difluoro)methyl]-2,3,4-trifluorobenzene

1-[ethoxy(difluoro)methyl]-2,3,4-trifluorobenzene (PubChem CID 90873680) has the molecular formula C9H7F5O and a molecular weight of 226.14 g/mol. Its IUPAC name is 1-[ethoxy(difluoro)methyl]-2,3,4-trifluorobenzene.

Molecular Properties

Compound Name1-[ethoxy(difluoro)methyl]-2,3,4-trifluorobenzene
PubChem CID90873680
Molecular FormulaC9H7F5O
Molecular Weight226.14 g/mol
Exact Mass226.04
IUPAC Name1-[ethoxy(difluoro)methyl]-2,3,4-trifluorobenzene
SMILESCCOC(F)(F)c1ccc(F)c(F)c1F
InChIInChI=1S/C9H7F5O/c1-2-15-9(13,14)5-3-4-6(10)8(12)7(5)11/h3-4H,2H2,1H3
InChIKeyBYJRIIBXVWEGMC-UHFFFAOYSA-N
XLogP3.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.14
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[ethoxy(difluoro)methyl]-2,3,4-trifluorobenzene?
The IUPAC name of 1-[ethoxy(difluoro)methyl]-2,3,4-trifluorobenzene (CID 90873680) is 1-[ethoxy(difluoro)methyl]-2,3,4-trifluorobenzene.
What is the SMILES notation for 1-[ethoxy(difluoro)methyl]-2,3,4-trifluorobenzene?
The canonical SMILES for 1-[ethoxy(difluoro)methyl]-2,3,4-trifluorobenzene is CCOC(F)(F)c1ccc(F)c(F)c1F.
What is the InChIKey of 1-[ethoxy(difluoro)methyl]-2,3,4-trifluorobenzene?
The InChIKey is BYJRIIBXVWEGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F5O/c1-2-15-9(13,14)5-3-4-6(10)8(12)7(5)11/h3-4H,2H2,1H3.
What are the key properties of 1-[ethoxy(difluoro)methyl]-2,3,4-trifluorobenzene?
1-[ethoxy(difluoro)methyl]-2,3,4-trifluorobenzene has a molecular weight of 226.14 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethoxy(difluoro)methyl]-2,3,4-trifluorobenzene is sourced from PubChem (CID 90873680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).